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KEYORGANICS-ZINC04090240

MMsINC code: MMs02122108

Type: Neutral
Formula: C20H15ClN2O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC1=CC2=C(OC1=O)CCCC2=O
InChI:   InChI=1/C20H15ClN2O5/c1-10-17(18(23-28-10)11-5-2-3-6-13(11)21)19(25)22-14-9-12-15(24)7-4-8-16(12)27-20(14)26/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.802 g/mol  logS: -6.09557  SlogP: 3.48102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700647  Sterimol/B1: 2.09947  Sterimol/B2: 3.88849  Sterimol/B3: 3.96687
  Sterimol/B4: 10.3253  Sterimol/L: 15.0996 
 
 Surface and Volume Properties
  Accessible surface: 610.822  Positive charged surface: 305.231  Negative charged surface: 305.591  Volume: 341.625
  Hydrophobic surface: 472.617  Hydrophilic surface: 138.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.