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PUBCHEM-ZINC04614387

 MMsINC code: MMs03141690
Type: Neutral
Formula: C9H10BrNO3
SMILES:   BrCCC(O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10BrNO3/c10-6-5-9(12)7-3-1-2-4-8(7)11(13)14/h1-4,9,12H,5-6H2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.087 g/mol  logS: -3.24143  SlogP: 2.5087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969309  Sterimol/B1: 2.47569  Sterimol/B2: 3.21938  Sterimol/B3: 3.77192
  Sterimol/B4: 6.49401  Sterimol/L: 12.2455 
 
 Surface and Volume Properties
  Accessible surface: 400.867  Positive charged surface: 155.667  Negative charged surface: 245.2  Volume: 196.875
  Hydrophobic surface: 210.118  Hydrophilic surface: 190.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.