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CHEMBRIDGE-ZINC03003433

 MMsINC code: MMs00751356
Type: Neutral
Formula: C11H14BrNO
SMILES:   Brc1cc(OCCNCC=C)ccc1
InChI:   InChI=1/C11H14BrNO/c1-2-6-13-7-8-14-11-5-3-4-10(12)9-11/h2-5,9,13H,1,6-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.143 g/mol  logS: -2.78882  SlogP: 2.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590921  Sterimol/B1: 2.70897  Sterimol/B2: 3.27352  Sterimol/B3: 4.37133
  Sterimol/B4: 4.97505  Sterimol/L: 14.6203 
 
 Surface and Volume Properties
  Accessible surface: 476.841  Positive charged surface: 260.532  Negative charged surface: 216.309  Volume: 223.25
  Hydrophobic surface: 395.133  Hydrophilic surface: 81.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00751357
CHEMBRIDGE-ZINC03003433