PUBCHEM-ZINC06037056

MMsINC code: MMs03507048

• Type: Neutral
• Formula: C₂₁H₃₂O₃
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(O)C
• InChI: InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=146.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.484 g/mol
• logS: -4.58874
• SlogP: 3.6302
• Reactive groups: 1

Topological Properties

• Globularity: 0.12582
• Sterimol/B1: 3.6366
• Sterimol/B2: 3.63831
• Sterimol/B3: 3.87282
• Sterimol/B4: 4.86415
• Sterimol/L: 15.893

Surface and Volume Properties

• Accessible surface: 527.377
• Positive charged surface: 355.991
• Negative charged surface: 171.385
• Volume: 337
• Hydrophobic surface: 375.576
• Hydrophilic surface: 151.801

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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