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ACROSORGANICS-ZINC06662117

 MMsINC code: MMs00019088
Type: Ionized
Formula: C9H8NO2-
SMILES:   O=C([O-])C(=N)Cc1ccccc1
InChI:   InChI=1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/p-1/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.168 g/mol  logS: -2.20831  SlogP: -0.00126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118959  Sterimol/B1: 3.02193  Sterimol/B2: 3.41668  Sterimol/B3: 3.64153
  Sterimol/B4: 3.64215  Sterimol/L: 11.7624 
 
 Surface and Volume Properties
  Accessible surface: 351.417  Positive charged surface: 173.931  Negative charged surface: 177.486  Volume: 158.125
  Hydrophobic surface: 214.432  Hydrophilic surface: 136.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00019087
ACROSORGANICS-ZINC06662117