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CHEMBRIDGE-ZINC02882445

 MMsINC code: MMs00734497
Type: Neutral
Formula: C10H11BrClNO3
SMILES:   Brc1cc(Cl)c(OCC(=O)NCCO)cc1
InChI:   InChI=1/C10H11BrClNO3/c11-7-1-2-9(8(12)5-7)16-6-10(15)13-3-4-14/h1-2,5,14H,3-4,6H2,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.559 g/mol  logS: -3.22997  SlogP: 1.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170547  Sterimol/B1: 2.48401  Sterimol/B2: 2.55095  Sterimol/B3: 2.83046
  Sterimol/B4: 6.4912  Sterimol/L: 16.1645 
 
 Surface and Volume Properties
  Accessible surface: 490.803  Positive charged surface: 245.051  Negative charged surface: 245.751  Volume: 233.75
  Hydrophobic surface: 387.126  Hydrophilic surface: 103.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.