IBS-ZINC04081894

MMsINC code: MMs01878736

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: OC1CC2=CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16+,18+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=139.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -5.08572
• SlogP: 4.4354
• Reactive groups: 1

Topological Properties

• Globularity: 0.152542
• Sterimol/B1: 2.07814
• Sterimol/B2: 3.17024
• Sterimol/B3: 4.73613
• Sterimol/B4: 6.84183
• Sterimol/L: 14.8169

Surface and Volume Properties

• Accessible surface: 518.32
• Positive charged surface: 356.183
• Negative charged surface: 162.136
• Volume: 327
• Hydrophobic surface: 379.136
• Hydrophilic surface: 139.184

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1