NCID-ZINC05340911

MMsINC code: MMs02453328

• Type: Neutral
• Formula: C₂₃H₃₈O₄
• SMILES: OC1CC2C(C3CCC(C(CC(O)=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=191.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.553 g/mol
• logS: -5.12173
• SlogP: 4.0878
• Reactive groups: 0

Topological Properties

• Globularity: 0.154331
• Sterimol/B1: 2.15384
• Sterimol/B2: 3.65111
• Sterimol/B3: 5.14155
• Sterimol/B4: 5.84099
• Sterimol/L: 16.9319

Surface and Volume Properties

• Accessible surface: 581.245
• Positive charged surface: 419.489
• Negative charged surface: 161.756
• Volume: 377.5
• Hydrophobic surface: 359.417
• Hydrophilic surface: 221.828

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1