IBS-ZINC03881407

MMsINC code: MMs01871255

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17+,18+,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=164.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -2.63091
• SlogP: 1.8982
• Reactive groups: 1

Topological Properties

• Globularity: 0.211582
• Sterimol/B1: 2.46214
• Sterimol/B2: 4.14053
• Sterimol/B3: 4.98357
• Sterimol/B4: 5.79568
• Sterimol/L: 15.3621

Surface and Volume Properties

• Accessible surface: 555.933
• Positive charged surface: 379.527
• Negative charged surface: 176.406
• Volume: 375.625
• Hydrophobic surface: 313.407
• Hydrophilic surface: 242.526

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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