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ACROSORGANICS-ZINC04291229

 MMsINC code: MMs00018229
Type: Neutral
Formula: C9H10BrNO3
SMILES:   BrCCCOc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H10BrNO3/c10-5-2-6-14-9-4-1-3-8(7-9)11(12)13/h1,3-4,7H,2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1209 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: 0.0198854  Sterimol/B1: 2.37398  Sterimol/B2: 2.37677  Sterimol/B3: 2.5614
  Sterimol/B4: 6.02073  Sterimol/L: 15.1901 
 
 Surface and Volume Properties
  Accessible surface: 434.775  Positive charged surface: 183.615  Negative charged surface: 251.159  Volume: 197.75
  Hydrophobic surface: 249.719  Hydrophilic surface: 185.056
 
 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.