ASINEX-ZINC00316453

MMsINC code: MMs00117191

• Type: Ionized
• Formula: C₂₀H₁₆NO₄-
• SMILES: o1c2cc(NC(=O)C3CC=CCC3C(=O)[O-])ccc2c2c1cccc2
• InChI: InChI=1/C20H17NO4/c22-19(15-6-1-2-7-16(15)20(23)24)21-12-9-10-14-13-5-3-4-8-17(13)25-18(14)11-12/h1-5,8-11,15-16H,6-7H2,(H,21,22)(H,23,24)/p-1/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=22.8175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.351 g/mol
• logS: -5.06673
• SlogP: 2.8568
• Reactive groups: 0

Topological Properties

• Globularity: 0.0146658
• Sterimol/B1: 2.78688
• Sterimol/B2: 3.16736
• Sterimol/B3: 4.26035
• Sterimol/B4: 4.70931
• Sterimol/L: 18.3408

Surface and Volume Properties

• Accessible surface: 557.976
• Positive charged surface: 308.97
• Negative charged surface: 238.435
• Volume: 311.5
• Hydrophobic surface: 423.396
• Hydrophilic surface: 134.58

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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