PUBCHEM-ZINC06032397

MMsINC code: MMs03505115

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(O)(C)C)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11-,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1

Potential Energy
Epot(MMFF94)=197.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.5656
• SlogP: 5.7267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0799888
• Sterimol/B1: 3.84511
• Sterimol/B2: 3.9628
• Sterimol/B3: 4.51206
• Sterimol/B4: 8.97217
• Sterimol/L: 18.5692

Surface and Volume Properties

• Accessible surface: 726.118
• Positive charged surface: 527.099
• Negative charged surface: 199.02
• Volume: 463
• Hydrophobic surface: 497.184
• Hydrophilic surface: 228.934

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1