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IBS-ZINC04837073

 MMsINC code: MMs01900174
Type: Neutral
Formula: C9H9NO4
SMILES:   O1CCCOc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H9NO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.62648  SlogP: 1.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480546  Sterimol/B1: 2.66189  Sterimol/B2: 2.69957  Sterimol/B3: 3.07528
  Sterimol/B4: 5.04717  Sterimol/L: 11.7654 
 
 Surface and Volume Properties
  Accessible surface: 363.621  Positive charged surface: 210.065  Negative charged surface: 153.556  Volume: 167.75
  Hydrophobic surface: 259.219  Hydrophilic surface: 104.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.