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ENAMINE-ZINC03547467

 MMsINC code: MMs01501553
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1cc(C(=O)NNC(=O)c2oc3c(c2)cccc3)c(OC)cc1
InChI:   InChI=1/C17H13ClN2O4/c1-23-14-7-6-11(18)9-12(14)16(21)19-20-17(22)15-8-10-4-2-3-5-13(10)24-15/h2-9H,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.754 g/mol  logS: -5.96632  SlogP: 3.1696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00181114  Sterimol/B1: 2.37208  Sterimol/B2: 2.37703  Sterimol/B3: 2.51959
  Sterimol/B4: 8.68265  Sterimol/L: 18.2991 
 
 Surface and Volume Properties
  Accessible surface: 590.471  Positive charged surface: 315.998  Negative charged surface: 268.236  Volume: 299
  Hydrophobic surface: 482.129  Hydrophilic surface: 108.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.