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ACROSORGANICS-ZINC00035881

 MMsINC code: MMs00002896
Type: Ionized
Formula: C14H12NO2-
SMILES:   O=C([O-])c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C14H13NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.255 g/mol  logS: -3.29208  SlogP: 1.47704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424204  Sterimol/B1: 2.8992  Sterimol/B2: 2.95974  Sterimol/B3: 4.53064
  Sterimol/B4: 4.85736  Sterimol/L: 12.28 
 
 Surface and Volume Properties
  Accessible surface: 417.671  Positive charged surface: 235.671  Negative charged surface: 176.465  Volume: 217
  Hydrophobic surface: 328.704  Hydrophilic surface: 88.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00002895
ACROSORGANICS-ZINC00035881