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CHEMBRIDGE-ZINC00980428

 MMsINC code: MMs00649433
Type: Neutral
Formula: C17H11BrClNO3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C17H11BrClNO3/c18-16-10-9-15(23-16)17(21)20-12-3-7-14(8-4-12)22-13-5-1-11(19)2-6-13/h1-10H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.636 g/mol  logS: -7.02509  SlogP: 5.7401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600789  Sterimol/B1: 2.81568  Sterimol/B2: 3.86036  Sterimol/B3: 4.80032
  Sterimol/B4: 5.37917  Sterimol/L: 18.7376 
 
 Surface and Volume Properties
  Accessible surface: 596.974  Positive charged surface: 237.947  Negative charged surface: 359.027  Volume: 308.375
  Hydrophobic surface: 544.516  Hydrophilic surface: 52.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.