IBS-ZINC04083863

MMsINC code: MMs01879015

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15-,16-,17-,18-,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=118.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -5.44346
• SlogP: 4.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710362
• Sterimol/B1: 3.09802
• Sterimol/B2: 3.8991
• Sterimol/B3: 4.0088
• Sterimol/B4: 4.39326
• Sterimol/L: 18.4193

Surface and Volume Properties

• Accessible surface: 580.809
• Positive charged surface: 401.851
• Negative charged surface: 178.958
• Volume: 357.875
• Hydrophobic surface: 422.31
• Hydrophilic surface: 158.499

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