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ENAMINE-ZINC03288459

 MMsINC code: MMs01351826
Type: Neutral
Formula: C18H20N2O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(OC(C)(C)C)=O)=O)CCC2
InChI:   InChI=1/C18H20N2O5/c1-18(2,3)25-15(21)10-24-17(23)11-6-7-12-13(9-11)19-14-5-4-8-20(14)16(12)22/h6-7,9H,4-5,8,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -4.08952  SlogP: 2.4647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197877  Sterimol/B1: 2.37341  Sterimol/B2: 3.48482  Sterimol/B3: 4.87566
  Sterimol/B4: 5.1913  Sterimol/L: 20.3262 
 
 Surface and Volume Properties
  Accessible surface: 610.653  Positive charged surface: 405.334  Negative charged surface: 205.319  Volume: 320
  Hydrophobic surface: 434.257  Hydrophilic surface: 176.396
 
 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.