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CHEMDIV-ZINC04173410

 MMsINC code: MMs00930677
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccccc1C1N(N=C(C1)c1ccc(OC)cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C20H19ClN2O4/c1-27-14-8-6-13(7-9-14)17-12-18(15-4-2-3-5-16(15)21)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.30607  SlogP: 3.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736683  Sterimol/B1: 3.96194  Sterimol/B2: 4.73986  Sterimol/B3: 6.24858
  Sterimol/B4: 7.41449  Sterimol/L: 16.9484 
 
 Surface and Volume Properties
  Accessible surface: 648.845  Positive charged surface: 384.371  Negative charged surface: 264.474  Volume: 351.5
  Hydrophobic surface: 504.825  Hydrophilic surface: 144.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00930678
CHEMDIV-ZINC04173410