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ENAMINE-ZINC03470021

 MMsINC code: MMs01460962
Type: Neutral
Formula: C18H20N2O7
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)NC(OCC)=O)=O)c1C
InChI:   InChI=1/C18H20N2O7/c1-4-24-18(23)19-16(21)10-26-17(22)13-6-5-7-14(8-13)25-9-15-11(2)20-27-12(15)3/h5-8H,4,9-10H2,1-3H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.365 g/mol  logS: -3.82193  SlogP: 2.56634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384253  Sterimol/B1: 3.09403  Sterimol/B2: 4.59483  Sterimol/B3: 4.69251
  Sterimol/B4: 5.36406  Sterimol/L: 22.8837 
 
 Surface and Volume Properties
  Accessible surface: 685.433  Positive charged surface: 414.878  Negative charged surface: 270.555  Volume: 340.375
  Hydrophobic surface: 489.841  Hydrophilic surface: 195.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.