PUBCHEM-ZINC06931212

MMsINC code: MMs03905588

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
• InChI: InChI=1/C23H36O4/c1-22-13-4-3-5-15(22)6-7-16-17-8-9-19(23(17,2)14-12-18(16)22)27-21(26)11-10-20(24)25/h15-19H,3-14H2,1-2H3,(H,24,25)/t15-,16+,17-,18+,19+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=108.777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -6.99437
• SlogP: 5.1958
• Reactive groups: 1

Topological Properties

• Globularity: 0.100224
• Sterimol/B1: 2.40295
• Sterimol/B2: 3.2554
• Sterimol/B3: 5.50346
• Sterimol/B4: 6.19326
• Sterimol/L: 18.4884

Surface and Volume Properties

• Accessible surface: 621.254
• Positive charged surface: 454.573
• Negative charged surface: 166.681
• Volume: 380.125
• Hydrophobic surface: 466.189
• Hydrophilic surface: 155.065

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: 1
• Oprea's lead like rule: 1