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ENAMINE-ZINC03567764

 MMsINC code: MMs01512411
Type: Neutral
Formula: C21H22N2O6
SMILES:   O=C1N(CCC1)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=O
InChI:   InChI=1/C21H22N2O6/c24-17-7-4-10-22(17)18(25)12-29-21(28)13-8-9-15-16(11-13)20(27)23(19(15)26)14-5-2-1-3-6-14/h8-9,11,14H,1-7,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.47402  SlogP: 1.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199967  Sterimol/B1: 3.04668  Sterimol/B2: 3.55281  Sterimol/B3: 3.69967
  Sterimol/B4: 5.33244  Sterimol/L: 22.202 
 
 Surface and Volume Properties
  Accessible surface: 660.424  Positive charged surface: 433.123  Negative charged surface: 227.301  Volume: 361.25
  Hydrophobic surface: 486.067  Hydrophilic surface: 174.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.