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CHEMBRIDGE-ZINC00358734

 MMsINC code: MMs00609476
Type: Neutral
Formula: C15H13NO6
SMILES:   O(C(=O)COc1ccccc1OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H13NO6/c1-20-13-8-4-5-9-14(13)21-10-15(17)22-12-7-3-2-6-11(12)16(18)19/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.27 g/mol  logS: -4.41637  SlogP: 2.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782696  Sterimol/B1: 2.50808  Sterimol/B2: 4.04001  Sterimol/B3: 5.06427
  Sterimol/B4: 7.47968  Sterimol/L: 15.9936 
 
 Surface and Volume Properties
  Accessible surface: 536.406  Positive charged surface: 298.279  Negative charged surface: 238.128  Volume: 265
  Hydrophobic surface: 423.369  Hydrophilic surface: 113.037
 
 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.