PUBCHEM-ZINC05761096

MMsINC code: MMs03374331

• Type: Neutral
• Formula: C₂₈H₄₄O₂
• SMILES: OC1CC(O)/C(/CC1=C)=C\C=C\1/C2CCC(C(\C=C\C(C(C)C)C)C)C2(CCC/1)C
• InChI: InChI=1/C28H44O2/c1-18(2)19(3)9-10-20(4)24-13-14-25-22(8-7-15-28(24,25)6)11-12-23-16-21(5)26(29)17-27(23)30/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11-,23-12-/t19-,20+,24+,25-,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=168.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.658 g/mol
• logS: -9.41172
• SlogP: 6.6118
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884348
• Sterimol/B1: 3.8669
• Sterimol/B2: 3.95888
• Sterimol/B3: 4.11776
• Sterimol/B4: 9.43355
• Sterimol/L: 17.5289

Surface and Volume Properties

• Accessible surface: 730.244
• Positive charged surface: 526.534
• Negative charged surface: 203.71
• Volume: 454.75
• Hydrophobic surface: 524.816
• Hydrophilic surface: 205.428

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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