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NCID-ZINC01604579

 MMsINC code: MMs02257021
Type: Neutral
Formula: C14H13NO5
SMILES:   O(c1cc(OC)c([N+](=O)[O-])cc1OC)c1ccccc1
InChI:   InChI=1/C14H13NO5/c1-18-12-9-14(20-10-6-4-3-5-7-10)13(19-2)8-11(12)15(16)17/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.26 g/mol  logS: -4.05858  SlogP: 3.4043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956978  Sterimol/B1: 2.56257  Sterimol/B2: 3.61966  Sterimol/B3: 3.6301
  Sterimol/B4: 8.3899  Sterimol/L: 13.3838 
 
 Surface and Volume Properties
  Accessible surface: 486.856  Positive charged surface: 307.993  Negative charged surface: 178.864  Volume: 248
  Hydrophobic surface: 397.056  Hydrophilic surface: 89.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.