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NIH-ZINC04057244

 MMsINC code: MMs02529741
Type: Ionized
Formula: C20H17N2O3-
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)[O-])c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H18N2O3/c1-21-11-15(12-7-5-6-10-16(12)21)18-17(20(24)25)13-8-3-4-9-14(13)19(23)22(18)2/h3-11,17-18H,1-2H3,(H,24,25)/p-1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.367 g/mol  logS: -3.69155  SlogP: 2.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310636  Sterimol/B1: 2.03651  Sterimol/B2: 4.81922  Sterimol/B3: 5.14171
  Sterimol/B4: 8.31226  Sterimol/L: 13.8575 
 
 Surface and Volume Properties
  Accessible surface: 549.385  Positive charged surface: 324.474  Negative charged surface: 222.39  Volume: 318
  Hydrophobic surface: 442.723  Hydrophilic surface: 106.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs02529740
NIH-ZINC04057244