ENAMINE-ZINC06083118

MMsINC code: MMs01653383

• Type: Neutral
• Formula: C₁₉H₂₅NO₃
• SMILES: O(C)c1cc(ccc1)CNC(=O)C12CC3(O)CC(C1)CC(C2)C3
• InChI: InChI=1/C19H25NO3/c1-23-16-4-2-3-13(6-16)11-20-17(21)18-7-14-5-15(8-18)10-19(22,9-14)12-18/h2-4,6,14-15,22H,5,7-12H2,1H3,(H,20,21)/t14-,15+,18+,19-

Potential Energy
Epot(MMFF94)=66.6124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.413 g/mol
• logS: -3.13314
• SlogP: 2.9091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0988477
• Sterimol/B1: 2.5239
• Sterimol/B2: 3.28917
• Sterimol/B3: 4.55045
• Sterimol/B4: 6.03668
• Sterimol/L: 16.5566

Surface and Volume Properties

• Accessible surface: 561.577
• Positive charged surface: 416.215
• Negative charged surface: 145.362
• Volume: 311.125
• Hydrophobic surface: 475.422
• Hydrophilic surface: 86.155

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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