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NANOSIN-ZINC03954466

 MMsINC code: MMs02204076
Type: Ionized
Formula: C7H7NO2
SMILES:   O=C([O-])C[n+]1ccccc1
InChI:   InChI=1/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.25265  SlogP: -1.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112097  Sterimol/B1: 2.84184  Sterimol/B2: 2.87546  Sterimol/B3: 3.63201
  Sterimol/B4: 3.63288  Sterimol/L: 9.45163 
 
 Surface and Volume Properties
  Accessible surface: 306.327  Positive charged surface: 184.833  Negative charged surface: 121.494  Volume: 129.75
  Hydrophobic surface: 184.66  Hydrophilic surface: 121.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs02204075
NANOSIN-ZINC03954466