IBS-ZINC02130705

MMsINC code: MMs01792777

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CC(O)C(O)(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H36O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=161.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -5.20489
• SlogP: 3.2517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850121
• Sterimol/B1: 2.22043
• Sterimol/B2: 2.94816
• Sterimol/B3: 4.9442
• Sterimol/B4: 7.08346
• Sterimol/L: 17.5909

Surface and Volume Properties

• Accessible surface: 607.636
• Positive charged surface: 428.055
• Negative charged surface: 179.582
• Volume: 383.875
• Hydrophobic surface: 452.516
• Hydrophilic surface: 155.12

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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