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PUBCHEM-ZINC02046225

MMsINC code: MMs02864897

Type: Neutral
Formula: C10H10BrClO2
SMILES:   BrC(C(OCC)=O)c1ccc(Cl)cc1
InChI:   InChI=1/C10H10BrClO2/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.545 g/mol  logS: -3.92164  SlogP: 3.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105137  Sterimol/B1: 3.15096  Sterimol/B2: 3.22327  Sterimol/B3: 4.0165
  Sterimol/B4: 5.56132  Sterimol/L: 14.0543 
 
 Surface and Volume Properties
  Accessible surface: 447.283  Positive charged surface: 193.074  Negative charged surface: 254.208  Volume: 213.875
  Hydrophobic surface: 316.104  Hydrophilic surface: 131.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.