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NCID-ZINC05080922
MMsINC code: MMs02437416
Type:
Neutral
Formula:
C
3
3
H
5
0
O
5
SMILES:
O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(C)(C)C(=O)CC4(CCC23C)C(OC
)=O)C)C1(C)C)C
InChI:
InChI=1/C33H50O5/c1-20(34)38-26-13-14-30(6)23(29(26,4)5)12-15-32(8)24(30)11-10-21-22-18-28(2,3)25(35)19-33(22,27(36)37-9)17-16-31(21,32)7/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24-,26-,30-,31+,32-,33-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=323.54 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 526.758 g/mol
logS: -7.57478
SlogP: 7.0718
Reactive groups: 0
Topological Properties
Globularity: 0.104026
Sterimol/B1: 3.06475
Sterimol/B2: 4.3869
Sterimol/B3: 5.38771
Sterimol/B4: 5.96865
Sterimol/L: 19.811
Surface and Volume Properties
Accessible surface: 751.17
Positive charged surface: 526.101
Negative charged surface: 225.069
Volume: 526.875
Hydrophobic surface: 579.649
Hydrophilic surface: 171.521
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 8
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.