NCID-ZINC04916816

MMsINC code: MMs02415929

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: OC1CC2CCC3C4CCC(C(=O)CCC(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H36O4/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20(25)7-8-21(26)27)23(17,2)12-10-18(16)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/t14-,15-,16-,17+,18-,19+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=119.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -5.95627
• SlogP: 4.4401
• Reactive groups: 1

Topological Properties

• Globularity: 0.123428
• Sterimol/B1: 2.25706
• Sterimol/B2: 3.25694
• Sterimol/B3: 5.83657
• Sterimol/B4: 6.2316
• Sterimol/L: 17.5795

Surface and Volume Properties

• Accessible surface: 598.789
• Positive charged surface: 446.004
• Negative charged surface: 152.786
• Volume: 378.75
• Hydrophobic surface: 421.506
• Hydrophilic surface: 177.283

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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