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NCID-ZINC01649302

 MMsINC code: MMs02289330
Type: Neutral
Formula: C10H9NO6
SMILES:   O1c2cc(COC(=O)C)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C10H9NO6/c1-6(12)15-4-7-2-9-10(17-5-16-9)3-8(7)11(13)14/h2-3H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.183 g/mol  logS: -2.5193  SlogP: 1.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222906  Sterimol/B1: 2.4064  Sterimol/B2: 2.6292  Sterimol/B3: 2.68321
  Sterimol/B4: 7.15208  Sterimol/L: 12.9338 
 
 Surface and Volume Properties
  Accessible surface: 422.111  Positive charged surface: 233.773  Negative charged surface: 188.338  Volume: 193.75
  Hydrophobic surface: 252.396  Hydrophilic surface: 169.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.