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ENAMINE-ZINC05429504

 MMsINC code: MMs01612153
Type: Neutral
Formula: C15H14BrNO5
SMILES:   Brc1cc(OCCOc2ccc(OC)cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C15H14BrNO5/c1-20-12-5-6-15(14(10-12)17(18)19)22-8-7-21-13-4-2-3-11(16)9-13/h2-6,9-10H,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=94.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.183 g/mol  logS: -5.21098  SlogP: 3.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457163  Sterimol/B1: 2.98206  Sterimol/B2: 2.99507  Sterimol/B3: 4.64752
  Sterimol/B4: 6.08637  Sterimol/L: 18.0025 
 
 Surface and Volume Properties
  Accessible surface: 578.609  Positive charged surface: 294.982  Negative charged surface: 283.627  Volume: 292.25
  Hydrophobic surface: 487.942  Hydrophilic surface: 90.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.