CHEMDIV-ZINC02497320

MMsINC code: MMs00881772

• Type: Ionized
• Formula: C₂₀H₁₈NO₄-
• SMILES: OCCNC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3
• InChI: InChI=1/C20H19NO4/c22-10-9-21-19(23)17-15-11-5-1-3-7-13(11)16(18(17)20(24)25)14-8-4-2-6-12(14)15/h1-8,15-18,22H,9-10H2,(H,21,23)(H,24,25)/p-1/t15-,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=50.9752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.367 g/mol
• logS: -2.98248
• SlogP: 0.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.251759
• Sterimol/B1: 2.44234
• Sterimol/B2: 3.0766
• Sterimol/B3: 5.48675
• Sterimol/B4: 8.8462
• Sterimol/L: 13.4251

Surface and Volume Properties

• Accessible surface: 539.359
• Positive charged surface: 327.958
• Negative charged surface: 211.401
• Volume: 311.125
• Hydrophobic surface: 430.538
• Hydrophilic surface: 108.821

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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