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OTAVA-ZINC02172470

 MMsINC code: MMs02579636
Type: Neutral
Formula: C14H20N2O5
SMILES:   O(C)c1cc(ccc1)C(NC(OCC)=O)NC(OCC)=O
InChI:   InChI=1/C14H20N2O5/c1-4-20-13(17)15-12(16-14(18)21-5-2)10-7-6-8-11(9-10)19-3/h6-9,12H,4-5H2,1-3H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -2.44275  SlogP: 2.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425805  Sterimol/B1: 2.44463  Sterimol/B2: 2.6217  Sterimol/B3: 3.58417
  Sterimol/B4: 11.0521  Sterimol/L: 16.2559 
 
 Surface and Volume Properties
  Accessible surface: 585.106  Positive charged surface: 416.741  Negative charged surface: 168.364  Volume: 284.875
  Hydrophobic surface: 430.849  Hydrophilic surface: 154.257
 
 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.