NCID-ZINC04916826

MMsINC code: MMs02415935

• 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)=114.15 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: 0.102568
• Sterimol/B1: 2.18273
• Sterimol/B2: 2.94338
• Sterimol/B3: 5.86125
• Sterimol/B4: 6.1059
• Sterimol/L: 18.0827

Surface and Volume Properties

• Accessible surface: 603.854
• Positive charged surface: 443.353
• Negative charged surface: 160.502
• Volume: 379
• Hydrophobic surface: 423.103
• Hydrophilic surface: 180.751

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