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NCID-ZINC01588863

 MMsINC code: MMs02244292
Type: Neutral
Formula: C14H11Cl2NO3
SMILES:   Clc1cc(Cl)ccc1\C=C\c1onc(c1)C(OCC)=O
InChI:   InChI=1/C14H11Cl2NO3/c1-2-19-14(18)13-8-11(20-17-13)6-4-9-3-5-10(15)7-12(9)16/h3-8H,2H2,1H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.152 g/mol  logS: -4.76187  SlogP: 4.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433985  Sterimol/B1: 2.37603  Sterimol/B2: 2.37819  Sterimol/B3: 4.2644
  Sterimol/B4: 4.56826  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 542.888  Positive charged surface: 232.241  Negative charged surface: 310.647  Volume: 267.75
  Hydrophobic surface: 441.475  Hydrophilic surface: 101.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.