CHEMBRIDGE-ZINC02879729

MMsINC code: MMs00733121

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₅
• SMILES: O1CCCC1C(=O)Nc1cc(NC(=O)c2cc(ccc2)C(O)=O)ccc1
• InChI: InChI=1/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=105.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.362 g/mol
• logS: -4.22138
• SlogP: 2.7546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0350408
• Sterimol/B1: 2.23945
• Sterimol/B2: 4.59938
• Sterimol/B3: 5.58679
• Sterimol/B4: 5.64926
• Sterimol/L: 18.5207

Surface and Volume Properties

• Accessible surface: 620.285
• Positive charged surface: 381.406
• Negative charged surface: 238.879
• Volume: 322.125
• Hydrophobic surface: 429.875
• Hydrophilic surface: 190.41

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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