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SIAL-ZINC04774762

 MMsINC code: MMs03925038
Type: Neutral
Formula: C9H12N2O4
SMILES:   OC(CNc1ccc([N+](=O)[O-])cc1)CO
InChI:   InChI=1/C9H12N2O4/c12-6-9(13)5-10-7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13H,5-6H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.56649  SlogP: 0.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029662  Sterimol/B1: 2.43976  Sterimol/B2: 2.52628  Sterimol/B3: 3.25433
  Sterimol/B4: 5.19495  Sterimol/L: 14.9459 
 
 Surface and Volume Properties
  Accessible surface: 419.36  Positive charged surface: 237.97  Negative charged surface: 181.39  Volume: 189
  Hydrophobic surface: 224.701  Hydrophilic surface: 194.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.