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ACROSORGANICS-ZINC02242689

 MMsINC code: MMs00013246
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])c1cc(ccc1)C(C#N)C
InChI:   InChI=1/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -2.2289  SlogP: 0.677184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128478  Sterimol/B1: 2.36283  Sterimol/B2: 3.95159  Sterimol/B3: 4.83124
  Sterimol/B4: 5.31403  Sterimol/L: 11.2458 
 
 Surface and Volume Properties
  Accessible surface: 370.037  Positive charged surface: 172.522  Negative charged surface: 197.516  Volume: 170.25
  Hydrophobic surface: 192.608  Hydrophilic surface: 177.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs00013245
ACROSORGANICS-ZINC02242689