CHEMDIV-ZINC06727626

MMsINC code: MMs01002589

• Type: Ionized
• Formula: C₂₁H₂₁N₂O₄-
• SMILES: O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(cc(c1)C)C
• InChI: InChI=1/C21H22N2O4/c1-13-7-14(2)9-16(8-13)27-12-20(24)23-19(21(25)26)10-15-11-22-18-6-4-3-5-17(15)18/h3-9,11,19,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=76.4799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.409 g/mol
• logS: -4.93123
• SlogP: 1.64091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632017
• Sterimol/B1: 3.22124
• Sterimol/B2: 4.27305
• Sterimol/B3: 4.49828
• Sterimol/B4: 7.16481
• Sterimol/L: 16.7046

Surface and Volume Properties

• Accessible surface: 653.212
• Positive charged surface: 381.187
• Negative charged surface: 269.019
• Volume: 355.375
• Hydrophobic surface: 492.852
• Hydrophilic surface: 160.36

Pharmacophoric Properties

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