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CHEMBRIDGE-ZINC02930873

 MMsINC code: MMs00741912
Type: Neutral
Formula: C12H18BrNO
SMILES:   Brc1ccc(OCCNC(C)(C)C)cc1
InChI:   InChI=1/C12H18BrNO/c1-12(2,3)14-8-9-15-11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.186 g/mol  logS: -3.27422  SlogP: 3.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717387  Sterimol/B1: 2.27684  Sterimol/B2: 2.88863  Sterimol/B3: 4.30219
  Sterimol/B4: 4.90771  Sterimol/L: 15.559 
 
 Surface and Volume Properties
  Accessible surface: 492.62  Positive charged surface: 275.041  Negative charged surface: 217.579  Volume: 243.25
  Hydrophobic surface: 419.31  Hydrophilic surface: 73.31
 
 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


MMs00741913
CHEMBRIDGE-ZINC02930873