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NCID-ZINC01686588

 MMsINC code: MMs02319477
Type: Neutral
Formula: C9H11NO4
SMILES:   O(C(OC)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C9H11NO4/c1-13-9(14-2)7-4-3-5-8(6-7)10(11)12/h3-6,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -2.31468  SlogP: 1.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457317  Sterimol/B1: 2.52566  Sterimol/B2: 3.08569  Sterimol/B3: 3.22744
  Sterimol/B4: 5.59404  Sterimol/L: 11.8989 
 
 Surface and Volume Properties
  Accessible surface: 394.112  Positive charged surface: 234.469  Negative charged surface: 159.642  Volume: 178.875
  Hydrophobic surface: 299.162  Hydrophilic surface: 94.95
 
 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.