CHEMDIV-ZINC05179088

MMsINC code: MMs00993957

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: O(C(=O)C)C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(O)=O)C)C
• InChI: InChI=1/C22H34O4/c1-14(23)26-17-12-22-11-7-15-20(3,8-5-9-21(15,4)18(24)25)16(22)6-10-19(17,2)13-22/h15-17H,5-13H2,1-4H3,(H,24,25)/t15-,16+,17-,19-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=150.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -5.5388
• SlogP: 4.8057
• Reactive groups: 0

Topological Properties

• Globularity: 0.150584
• Sterimol/B1: 2.41688
• Sterimol/B2: 3.64228
• Sterimol/B3: 4.63514
• Sterimol/B4: 6.54558
• Sterimol/L: 15.5404

Surface and Volume Properties

• Accessible surface: 571.225
• Positive charged surface: 400.867
• Negative charged surface: 170.358
• Volume: 360.5
• Hydrophobic surface: 420.974
• Hydrophilic surface: 150.251

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