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OAKWOOD-ZINC04298912

 MMsINC code: MMs02552497
Type: Neutral
Formula: C13H13ClN2O4
SMILES:   Clc1cc(N)ccc1OCc1c(noc1C)C(OC)=O
InChI:   InChI=1/C13H13ClN2O4/c1-7-9(12(16-20-7)13(17)18-2)6-19-11-4-3-8(15)5-10(11)14/h3-5H,6,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.71 g/mol  logS: -3.15272  SlogP: 2.85062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101362  Sterimol/B1: 2.19661  Sterimol/B2: 3.634  Sterimol/B3: 5.10414
  Sterimol/B4: 8.93621  Sterimol/L: 14.1318 
 
 Surface and Volume Properties
  Accessible surface: 520.791  Positive charged surface: 296.49  Negative charged surface: 224.301  Volume: 255.125
  Hydrophobic surface: 382.524  Hydrophilic surface: 138.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.