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NCID-ZINC01664796

MMsINC code: MMs02300984

Type: Neutral
Formula: C17H14BrClO3
SMILES:   BrC(C(C(OC)=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C17H14BrClO3/c1-22-17(21)14(11-5-3-2-4-6-11)15(18)16(20)12-7-9-13(19)10-8-12/h2-10,14-15H,1H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.653 g/mol  logS: -5.62971  SlogP: 4.6629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126877  Sterimol/B1: 2.52903  Sterimol/B2: 3.09331  Sterimol/B3: 5.10657
  Sterimol/B4: 9.65317  Sterimol/L: 13.5602 
 
 Surface and Volume Properties
  Accessible surface: 544.268  Positive charged surface: 260.446  Negative charged surface: 283.822  Volume: 307.625
  Hydrophobic surface: 440.369  Hydrophilic surface: 103.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.