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CHEMBRIDGE-ZINC04865661

 MMsINC code: MMs00804872
Type: Neutral
Formula: C14H12BrNO3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(/[N+](=O)[O-])\CC
InChI:   InChI=1/C14H12BrNO3/c1-2-12(16(17)18)9-13-7-8-14(19-13)10-3-5-11(15)6-4-10/h3-9H,2H2,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.158 g/mol  logS: -6.13679  SlogP: 4.7367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249214  Sterimol/B1: 2.09358  Sterimol/B2: 2.4772  Sterimol/B3: 3.39211
  Sterimol/B4: 6.96098  Sterimol/L: 15.6032 
 
 Surface and Volume Properties
  Accessible surface: 493.351  Positive charged surface: 184.269  Negative charged surface: 309.082  Volume: 261.5
  Hydrophobic surface: 392.84  Hydrophilic surface: 100.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.