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ENAMINE-ZINC03324544

 MMsINC code: MMs01372259
Type: Neutral
Formula: C17H11BrClNO3
SMILES:   Brc1cc2C=C(C(=O)NCc3ccccc3Cl)C(Oc2cc1)=O
InChI:   InChI=1/C17H11BrClNO3/c18-12-5-6-15-11(7-12)8-13(17(22)23-15)16(21)20-9-10-3-1-2-4-14(10)19/h1-8H,9H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.636 g/mol  logS: -6.54574  SlogP: 3.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471447  Sterimol/B1: 2.42953  Sterimol/B2: 3.77449  Sterimol/B3: 4.90565
  Sterimol/B4: 5.8619  Sterimol/L: 18.0057 
 
 Surface and Volume Properties
  Accessible surface: 570.486  Positive charged surface: 229.628  Negative charged surface: 340.858  Volume: 307
  Hydrophobic surface: 476.906  Hydrophilic surface: 93.58
 
 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: no related molecules available.