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ACROSORGANICS-ZINC01603963

 MMsINC code: MMs00009819
Type: Neutral
Formula: C9H10BrNO3
SMILES:   BrCCCOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10BrNO3/c10-6-1-7-14-9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.087 g/mol  logS: -3.52079  SlogP: 2.7586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190049  Sterimol/B1: 2.37449  Sterimol/B2: 2.37684  Sterimol/B3: 2.92249
  Sterimol/B4: 4.83462  Sterimol/L: 15.4639 
 
 Surface and Volume Properties
  Accessible surface: 433.341  Positive charged surface: 183.524  Negative charged surface: 249.816  Volume: 199.25
  Hydrophobic surface: 248.044  Hydrophilic surface: 185.297
 
 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.