NCID-ZINC04900743

MMsINC code: MMs02415190

• Type: Neutral
• Formula: C₂₃H₃₄O₆
• SMILES: O1CC(CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
• InChI: InChI=1/C23H34O6/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/h13-18,25,27-28H,2-12H2,1H3/t14-,15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=156.691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.519 g/mol
• logS: -2.3936
• SlogP: 1.9781
• Reactive groups: 1

Topological Properties

• Globularity: 0.166257
• Sterimol/B1: 2.79312
• Sterimol/B2: 2.9823
• Sterimol/B3: 5.34065
• Sterimol/B4: 5.4727
• Sterimol/L: 16.4984

Surface and Volume Properties

• Accessible surface: 568.153
• Positive charged surface: 397.149
• Negative charged surface: 171.004
• Volume: 377
• Hydrophobic surface: 352.365
• Hydrophilic surface: 215.788

Pharmacophoric Properties

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