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CHEMBLOCK-ZINC00035767

 MMsINC code: MMs00487275
Type: Neutral
Formula: C9H12N2O4
SMILES:   OC(C(N)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.43495  SlogP: 0.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085737  Sterimol/B1: 2.46179  Sterimol/B2: 2.50473  Sterimol/B3: 3.75467
  Sterimol/B4: 4.70386  Sterimol/L: 13.3666 
 
 Surface and Volume Properties
  Accessible surface: 401.31  Positive charged surface: 224.381  Negative charged surface: 176.929  Volume: 187.5
  Hydrophobic surface: 186.299  Hydrophilic surface: 215.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00487276
CHEMBLOCK-ZINC00035767