PUBCHEM-ZINC06932861

MMsINC code: MMs03906275

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1CCC2C3C(C(O)C(C)C12C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15+,16+,17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=148.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.00773
• SlogP: 3.096
• Reactive groups: 1

Topological Properties

• Globularity: 0.159612
• Sterimol/B1: 2.43236
• Sterimol/B2: 2.96305
• Sterimol/B3: 4.18498
• Sterimol/B4: 7.19184
• Sterimol/L: 14.361

Surface and Volume Properties

• Accessible surface: 500.979
• Positive charged surface: 357.545
• Negative charged surface: 143.435
• Volume: 319.125
• Hydrophobic surface: 354.962
• Hydrophilic surface: 146.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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