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ACROSORGANICS-ZINC06731802

 MMsINC code: MMs00019156
Type: Neutral
Formula: C10H12BrNO3
SMILES:   BrCCCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12BrNO3/c11-7-3-4-8-15-10-6-2-1-5-9(10)12(13)14/h1-2,5-6H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.114 g/mol  logS: -3.72256  SlogP: 3.1487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0224561  Sterimol/B1: 2.37422  Sterimol/B2: 2.37666  Sterimol/B3: 3.38381
  Sterimol/B4: 5.92988  Sterimol/L: 14.8486 
 
 Surface and Volume Properties
  Accessible surface: 461.519  Positive charged surface: 216.459  Negative charged surface: 245.06  Volume: 216.375
  Hydrophobic surface: 287.872  Hydrophilic surface: 173.647
 
 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.