CHEMDIV-ZINC05178744

MMsINC code: MMs00993945

• Type: Neutral
• Formula: C₂₁H₃₂O₂
• SMILES: OC1CC2CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16+,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=150.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.485 g/mol
• logS: -6.12141
• SlogP: 4.5153
• Reactive groups: 1

Topological Properties

• Globularity: 0.126925
• Sterimol/B1: 2.02272
• Sterimol/B2: 3.36873
• Sterimol/B3: 3.98624
• Sterimol/B4: 6.65063
• Sterimol/L: 15.3601

Surface and Volume Properties

• Accessible surface: 520.757
• Positive charged surface: 365.476
• Negative charged surface: 155.281
• Volume: 330
• Hydrophobic surface: 383.931
• Hydrophilic surface: 136.826

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1