ENAMINE-ZINC03442744

MMsINC code: MMs01445212

• Type: Neutral
• Formula: C₂₀H₂₁NO₃
• SMILES: O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C20H21NO3/c1-14-6-4-9-16(12-14)20(23)24-13-19(22)21-18-11-5-8-15-7-2-3-10-17(15)18/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,21,22)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=77.2523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.392 g/mol
• logS: -5.08186
• SlogP: 3.44109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444725
• Sterimol/B1: 2.63361
• Sterimol/B2: 4.2188
• Sterimol/B3: 4.75359
• Sterimol/B4: 5.59943
• Sterimol/L: 18.3299

Surface and Volume Properties

• Accessible surface: 604.834
• Positive charged surface: 374.774
• Negative charged surface: 230.06
• Volume: 322.375
• Hydrophobic surface: 528.152
• Hydrophilic surface: 76.682

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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