NCID-ZINC04897139

MMsINC code: MMs02414161

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-20,26-28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=206.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.44108
• SlogP: 1.9202
• Reactive groups: 1

Topological Properties

• Globularity: 0.0813512
• Sterimol/B1: 3.15266
• Sterimol/B2: 3.16862
• Sterimol/B3: 4.61727
• Sterimol/B4: 5.70261
• Sterimol/L: 19.4991

Surface and Volume Properties

• Accessible surface: 612.573
• Positive charged surface: 404.353
• Negative charged surface: 208.221
• Volume: 379.625
• Hydrophobic surface: 415.484
• Hydrophilic surface: 197.089

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