CHEMBRIDGE-ZINC02983225

MMsINC code: MMs00745002

• Type: Ionized
• Formula: C₂₁H₂₁N₂O₄-
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-])c1ccccc1
• InChI: InChI=1/C21H22N2O4/c24-19(16-10-5-2-6-11-16)22-17(14-15-8-3-1-4-9-15)20(25)23-13-7-12-18(23)21(26)27/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,26,27)/p-1/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=93.6792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.409 g/mol
• logS: -4.23563
• SlogP: 0.76857
• Reactive groups: 0

Topological Properties

• Globularity: 0.128247
• Sterimol/B1: 2.19945
• Sterimol/B2: 3.82461
• Sterimol/B3: 3.90204
• Sterimol/B4: 9.75939
• Sterimol/L: 14.9656

Surface and Volume Properties

• Accessible surface: 622.976
• Positive charged surface: 347.265
• Negative charged surface: 275.711
• Volume: 352.875
• Hydrophobic surface: 496.448
• Hydrophilic surface: 126.528

Pharmacophoric Properties

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