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ENAMINE-ZINC06610458

 MMsINC code: MMs01686386
Type: Neutral
Formula: C18H16ClNO4
SMILES:   Clc1ccccc1C=1OC(=O)c2cc(OCC)c(OCC)cc2N=1
InChI:   InChI=1/C18H16ClNO4/c1-3-22-15-9-12-14(10-16(15)23-4-2)20-17(24-18(12)21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.782 g/mol  logS: -6.00463  SlogP: 4.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120389  Sterimol/B1: 2.45559  Sterimol/B2: 2.53051  Sterimol/B3: 2.76572
  Sterimol/B4: 8.97145  Sterimol/L: 16.7527 
 
 Surface and Volume Properties
  Accessible surface: 590.957  Positive charged surface: 351.51  Negative charged surface: 239.447  Volume: 310.5
  Hydrophobic surface: 464.843  Hydrophilic surface: 126.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.