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PUBCHEM-ZINC06281085

 MMsINC code: MMs03656522
Type: Neutral
Formula: C16H14ClNO3
SMILES:   Clc1ccc(cc1\N=C\c1cc(C)c(O)c(c1)C)C(O)=O
InChI:   InChI=1/C16H14ClNO3/c1-9-5-11(6-10(2)15(9)19)8-18-14-7-12(16(20)21)3-4-13(14)17/h3-8,19H,1-2H3,(H,20,21)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.745 g/mol  logS: -3.9723  SlogP: 4.11124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309182  Sterimol/B1: 2.37327  Sterimol/B2: 2.76349  Sterimol/B3: 3.86947
  Sterimol/B4: 7.81694  Sterimol/L: 15.3932 
 
 Surface and Volume Properties
  Accessible surface: 541.023  Positive charged surface: 295.168  Negative charged surface: 245.856  Volume: 278.625
  Hydrophobic surface: 392.245  Hydrophilic surface: 148.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03656523
PUBCHEM-ZINC06281085