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PUBCHEM-ZINC06091526

 MMsINC code: MMs03537548
Type: Neutral
Formula: C13H14BrNO2
SMILES:   Brc1cc(O)cc2c1oc(c2)C1CCNCC1
InChI:   InChI=1/C13H14BrNO2/c14-11-7-10(16)5-9-6-12(17-13(9)11)8-1-3-15-4-2-8/h5-8,15-16H,1-4H2

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Potential Energy
Epot(MMFF94)=26.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.164 g/mol  logS: -3.94048  SlogP: 3.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899987  Sterimol/B1: 2.73276  Sterimol/B2: 3.4959  Sterimol/B3: 3.78086
  Sterimol/B4: 6.76273  Sterimol/L: 13.8022 
 
 Surface and Volume Properties
  Accessible surface: 474.527  Positive charged surface: 289.076  Negative charged surface: 179.365  Volume: 242.125
  Hydrophobic surface: 394.224  Hydrophilic surface: 80.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03537549
PUBCHEM-ZINC06091526