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PUBCHEM-ZINC01435972

 MMsINC code: MMs02805352
Type: Neutral
Formula: C9H9NO3
SMILES:   OC1Cc2cc([N+](=O)[O-])ccc2C1
InChI:   InChI=1/C9H9NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3,9,11H,4-5H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.19147  SlogP: 1.05424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400415  Sterimol/B1: 2.59493  Sterimol/B2: 2.88962  Sterimol/B3: 2.99867
  Sterimol/B4: 4.89562  Sterimol/L: 12.1082 
 
 Surface and Volume Properties
  Accessible surface: 358.165  Positive charged surface: 189.87  Negative charged surface: 168.294  Volume: 160
  Hydrophobic surface: 223.268  Hydrophilic surface: 134.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.