PUBCHEM-ZINC05497532

MMsINC code: MMs03286946

• Type: Neutral
• Formula: C₂₀H₃₀O₂
• SMILES: OC1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
• InChI: InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=112.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.458 g/mol
• logS: -4.97929
• SlogP: 4.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.13906
• Sterimol/B1: 2.00728
• Sterimol/B2: 3.38688
• Sterimol/B3: 3.6404
• Sterimol/B4: 7.49148
• Sterimol/L: 14.1334

Surface and Volume Properties

• Accessible surface: 499.5
• Positive charged surface: 354.457
• Negative charged surface: 145.043
• Volume: 312.5
• Hydrophobic surface: 382.346
• Hydrophilic surface: 117.154

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