PHARMEK-ZINC04371398

MMsINC code: MMs02624813

• Type: Neutral
• Formula: C₂₃H₂₈O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C=C3)C)C(=O)C
• InChI: InChI=1/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=134.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.473 g/mol
• logS: -5.31836
• SlogP: 3.9612
• Reactive groups: 1

Topological Properties

• Globularity: 0.245708
• Sterimol/B1: 3.17605
• Sterimol/B2: 4.26836
• Sterimol/B3: 5.02464
• Sterimol/B4: 5.85048
• Sterimol/L: 14.6962

Surface and Volume Properties

• Accessible surface: 541.818
• Positive charged surface: 317.097
• Negative charged surface: 224.721
• Volume: 363
• Hydrophobic surface: 412.655
• Hydrophilic surface: 129.163

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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