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NCID-ZINC01686237

 MMsINC code: MMs02319202
Type: Neutral
Formula: C9H11NO4
SMILES:   O(C)c1cc(C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -2.43634  SlogP: 1.92042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458624  Sterimol/B1: 2.42126  Sterimol/B2: 2.50651  Sterimol/B3: 4.37352
  Sterimol/B4: 7.08873  Sterimol/L: 10.9337 
 
 Surface and Volume Properties
  Accessible surface: 386.153  Positive charged surface: 254.043  Negative charged surface: 132.111  Volume: 179.125
  Hydrophobic surface: 294.944  Hydrophilic surface: 91.209
 
 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.