ENAMINE-ZINC04951851

MMsINC code: MMs01569833

• Type: Neutral
• Formula: C₂₀H₂₅NO₅
• SMILES: O(C)c1cc(C(OCC(=O)NC2C3CC4CC2CC(C3)C4)=O)c(O)cc1
• InChI: InChI=1/C20H25NO5/c1-25-15-2-3-17(22)16(9-15)20(24)26-10-18(23)21-19-13-5-11-4-12(7-13)8-14(19)6-11/h2-3,9,11-14,19,22H,4-8,10H2,1H3,(H,21,23)/t11-,12+,13-,14+,19-

Potential Energy
Epot(MMFF94)=88.4699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.422 g/mol
• logS: -4.32865
• SlogP: 2.4985
• Reactive groups: 0

Topological Properties

• Globularity: 0.040332
• Sterimol/B1: 2.57052
• Sterimol/B2: 3.71011
• Sterimol/B3: 4.11052
• Sterimol/B4: 7.70056
• Sterimol/L: 17.7653

Surface and Volume Properties

• Accessible surface: 621.112
• Positive charged surface: 462.928
• Negative charged surface: 158.184
• Volume: 338.125
• Hydrophobic surface: 500.923
• Hydrophilic surface: 120.189

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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