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CHEMBLOCK-ZINC00031378

 MMsINC code: MMs00485649
Type: Neutral
Formula: C10H11NO5
SMILES:   O1COCC(O)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO5/c12-9-5-15-6-16-10(9)7-1-3-8(4-2-7)11(13)14/h1-4,9-10,12H,5-6H2/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -2.08575  SlogP: 1.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1073  Sterimol/B1: 2.25834  Sterimol/B2: 2.88085  Sterimol/B3: 3.9812
  Sterimol/B4: 4.90543  Sterimol/L: 12.5229 
 
 Surface and Volume Properties
  Accessible surface: 405.763  Positive charged surface: 237.792  Negative charged surface: 167.971  Volume: 194
  Hydrophobic surface: 238.873  Hydrophilic surface: 166.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.