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PUBCHEM-ZINC05222325
MMsINC code: MMs03225103
Type:
Neutral
Formula:
C
3
5
H
5
4
O
5
SMILES:
O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OC
CC)=O)C)=CC3=O)C)C
InChI:
InChI=1/C35H54O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h20,24,26-28H,10-19,21H2,1-9H3/t24-,26-,27-,28-,31-,32+,33-,34+,35-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=364.417 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 554.812 g/mol
logS: -9.05691
SlogP: 7.852
Reactive groups: 1
Topological Properties
Globularity: 0.0603858
Sterimol/B1: 2.5009
Sterimol/B2: 3.52287
Sterimol/B3: 4.50095
Sterimol/B4: 8.36313
Sterimol/L: 24.169
Surface and Volume Properties
Accessible surface: 818.373
Positive charged surface: 561.797
Negative charged surface: 256.576
Volume: 563.75
Hydrophobic surface: 621.074
Hydrophilic surface: 197.299
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 9
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.