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ACROSORGANICS-ZINC00155109

 MMsINC code: MMs00005038
Type: Ionized
Formula: C10H6NO3-
SMILES:   Oc1ccc(cc1)\C=C(/C#N)\C(=O)[O-]
InChI:   InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/p-1/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.162 g/mol  logS: -2.14556  SlogP: 0.049084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682025  Sterimol/B1: 2.097  Sterimol/B2: 3.2805  Sterimol/B3: 4.25625
  Sterimol/B4: 4.67172  Sterimol/L: 12.4655 
 
 Surface and Volume Properties
  Accessible surface: 377.777  Positive charged surface: 167.863  Negative charged surface: 209.913  Volume: 171.625
  Hydrophobic surface: 175.631  Hydrophilic surface: 202.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00005037
ACROSORGANICS-ZINC00155109