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PUBCHEM-ZINC05530032
MMsINC code: MMs03299499
Type:
Neutral
Formula:
C
2
3
H
3
4
O
5
SMILES:
O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C
InChI:
InChI=1/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,20-,21+,22-,23+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=157.081 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 390.52 g/mol
logS: -3.24542
SlogP: 2.7192
Reactive groups: 0
Topological Properties
Globularity: 0.158214
Sterimol/B1: 2.45737
Sterimol/B2: 3.26502
Sterimol/B3: 5.26197
Sterimol/B4: 6.28263
Sterimol/L: 15.5567
Surface and Volume Properties
Accessible surface: 566.134
Positive charged surface: 411.135
Negative charged surface: 154.999
Volume: 372.25
Hydrophobic surface: 361.326
Hydrophilic surface: 204.808
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.