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KEYORGANICS-ZINC01394577

 MMsINC code: MMs02102194
Type: Neutral
Formula: C20H15ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NNC(=O)C1Oc2c(C1)c1c(cc2)cccc1
InChI:   InChI=1/C20H15ClN2O3/c21-14-8-5-13(6-9-14)19(24)22-23-20(25)18-11-16-15-4-2-1-3-12(15)7-10-17(16)26-18/h1-10,18H,11H2,(H,22,24)(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=107.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.804 g/mol  logS: -6.45626  SlogP: 3.25787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230982  Sterimol/B1: 2.7123  Sterimol/B2: 3.27888  Sterimol/B3: 4.18012
  Sterimol/B4: 6.62629  Sterimol/L: 20.3603 
 
 Surface and Volume Properties
  Accessible surface: 628.531  Positive charged surface: 292.271  Negative charged surface: 325.189  Volume: 328.125
  Hydrophobic surface: 515.323  Hydrophilic surface: 113.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.