PUBCHEM-ZINC06176157

MMsINC code: MMs03582258

• Type: Neutral
• Formula: C₂₄H₃₈O₅
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)C(O)CC1CC(=O)CCC12C
• InChI: InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16+,17+,18-,19-,20-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=201.59 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.563 g/mol
• logS: -4.18648
• SlogP: 3.6569
• Reactive groups: 0

Topological Properties

• Globularity: 0.136149
• Sterimol/B1: 3.01197
• Sterimol/B2: 4.44167
• Sterimol/B3: 5.4228
• Sterimol/B4: 6.06406
• Sterimol/L: 17.5979

Surface and Volume Properties

• Accessible surface: 614.212
• Positive charged surface: 421.898
• Negative charged surface: 192.314
• Volume: 394.75
• Hydrophobic surface: 354.463
• Hydrophilic surface: 259.749

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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