PUBCHEM-ZINC04096768

MMsINC code: MMs03090089

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)CO)C
• InChI: InChI=1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15+,16+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=139.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.91668
• SlogP: 2.7466
• Reactive groups: 1

Topological Properties

• Globularity: 0.128092
• Sterimol/B1: 2.05827
• Sterimol/B2: 3.6118
• Sterimol/B3: 5.25439
• Sterimol/B4: 6.11241
• Sterimol/L: 15.8458

Surface and Volume Properties

• Accessible surface: 544.785
• Positive charged surface: 401.45
• Negative charged surface: 143.336
• Volume: 343.625
• Hydrophobic surface: 379.594
• Hydrophilic surface: 165.191

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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