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PUBCHEM-ZINC03631131

 MMsINC code: MMs03027546
Type: Neutral
Formula: C9H12BrN
SMILES:   Brc1ccc(cc1)CC(N)C
InChI:   InChI=1/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.106 g/mol  logS: -2.52887  SlogP: 2.33877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895603  Sterimol/B1: 2.85645  Sterimol/B2: 3.14865  Sterimol/B3: 3.43125
  Sterimol/B4: 3.91307  Sterimol/L: 12.546 
 
 Surface and Volume Properties
  Accessible surface: 380.189  Positive charged surface: 192.633  Negative charged surface: 187.556  Volume: 183.625
  Hydrophobic surface: 314.763  Hydrophilic surface: 65.426
 
 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


MMs03027547
PUBCHEM-ZINC03631131