PUBCHEM-ZINC06614740

MMsINC code: MMs03819896

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: O(C(=O)C)C1CC2CCC3C(CCC4(C)C(CCC34O)C(O)CO)C2(CC1)C
• InChI: InChI=1/C23H38O5/c1-14(25)28-16-6-9-21(2)15(12-16)4-5-18-17(21)7-10-22(3)19(20(26)13-24)8-11-23(18,22)27/h15-20,24,26-27H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=167.75 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -3.92506
• SlogP: 3.0451
• Reactive groups: 0

Topological Properties

• Globularity: 0.17394
• Sterimol/B1: 2.32058
• Sterimol/B2: 3.48833
• Sterimol/B3: 4.88235
• Sterimol/B4: 8.08218
• Sterimol/L: 17.5549

Surface and Volume Properties

• Accessible surface: 613.465
• Positive charged surface: 449.271
• Negative charged surface: 164.194
• Volume: 389.5
• Hydrophobic surface: 433.304
• Hydrophilic surface: 180.161

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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