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PUBCHEM-ZINC02982753

 MMsINC code: MMs02974055
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H19ClN2O4/c1-12-3-7-15(8-4-12)18(24)23-17(19(25)22-13(2)20(26)27)11-14-5-9-16(21)10-6-14/h3-11,13H,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b17-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.57411  SlogP: 3.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428394  Sterimol/B1: 3.3983  Sterimol/B2: 3.77786  Sterimol/B3: 4.64113
  Sterimol/B4: 6.02267  Sterimol/L: 18.5583 
 
 Surface and Volume Properties
  Accessible surface: 635.172  Positive charged surface: 331.022  Negative charged surface: 304.15  Volume: 351.875
  Hydrophobic surface: 485.746  Hydrophilic surface: 149.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02974056
PUBCHEM-ZINC02982753