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OTAVA-ZINC01961952

 MMsINC code: MMs02573603
Type: Neutral
Formula: C20H19NO5
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(OCc1ccccc1)=O
InChI:   InChI=1/C20H19NO5/c1-25-11-5-10-21-18(22)16-9-8-15(12-17(16)19(21)23)20(24)26-13-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.42877  SlogP: 2.9425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349645  Sterimol/B1: 2.59621  Sterimol/B2: 3.65973  Sterimol/B3: 4.55905
  Sterimol/B4: 4.57957  Sterimol/L: 21.5642 
 
 Surface and Volume Properties
  Accessible surface: 649.262  Positive charged surface: 415.382  Negative charged surface: 233.879  Volume: 336
  Hydrophobic surface: 519.658  Hydrophilic surface: 129.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.