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ENAMINE-ZINC03239910

 MMsINC code: MMs01324146
Type: Neutral
Formula: C22H19ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC1CCOC1=O)=O
InChI:   InChI=1/C22H19ClN2O5/c23-15-7-5-13(6-8-15)20(26)25-18(21(27)30-19-9-10-29-22(19)28)11-14-12-24-17-4-2-1-3-16(14)17/h1-8,12,18-19,24H,9-11H2,(H,25,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.856 g/mol  logS: -5.55152  SlogP: 3.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134162  Sterimol/B1: 2.67369  Sterimol/B2: 3.04402  Sterimol/B3: 5.29921
  Sterimol/B4: 11.2855  Sterimol/L: 17.1253 
 
 Surface and Volume Properties
  Accessible surface: 690.078  Positive charged surface: 359.085  Negative charged surface: 327.1  Volume: 378.375
  Hydrophobic surface: 536.801  Hydrophilic surface: 153.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.