CHEMBRIDGE-ZINC02090764

MMsINC code: MMs00702163

• Type: Ionized
• Formula: C₂₁H₂₁N₂O₅-
• SMILES: O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(=O)[O-])C
• InChI: InChI=1/C21H22N2O5/c1-14(12-19(24)25)22-21(27)18(13-15-8-10-17(28-2)11-9-15)23-20(26)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-13-/t14-/m0/s1

Potential Energy
Epot(MMFF94)=69.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.408 g/mol
• logS: -4.55865
• SlogP: 1.1108
• Reactive groups: 0

Topological Properties

• Globularity: 0.114507
• Sterimol/B1: 2.73044
• Sterimol/B2: 3.72846
• Sterimol/B3: 6.17406
• Sterimol/B4: 8.21451
• Sterimol/L: 16.833

Surface and Volume Properties

• Accessible surface: 672.53
• Positive charged surface: 403.823
• Negative charged surface: 268.708
• Volume: 365
• Hydrophobic surface: 508.687
• Hydrophilic surface: 163.843

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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