ENAMINE-ZINC03280379

MMsINC code: MMs01347564

• Type: Neutral
• Formula: C₁₉H₂₅NO₄
• SMILES: O(C(=O)c1ccc(cc1)CO)CC(=O)NC(C)C1C2CC(C1)CC2
• InChI: InChI=1/C19H25NO4/c1-12(17-9-14-4-7-16(17)8-14)20-18(22)11-24-19(23)15-5-2-13(10-21)3-6-15/h2-3,5-6,12,14,16-17,21H,4,7-11H2,1H3,(H,20,22)/t12-,14+,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=84.8161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.412 g/mol
• logS: -4.62496
• SlogP: 2.543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484939
• Sterimol/B1: 2.27084
• Sterimol/B2: 2.30385
• Sterimol/B3: 5.57018
• Sterimol/B4: 6.36633
• Sterimol/L: 19.9369

Surface and Volume Properties

• Accessible surface: 619.462
• Positive charged surface: 423.195
• Negative charged surface: 196.267
• Volume: 329.875
• Hydrophobic surface: 460.676
• Hydrophilic surface: 158.786

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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