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ENAMINE-ZINC03381881

 MMsINC code: MMs01407454
Type: Neutral
Formula: C20H22N2O6
SMILES:   O=C1N(CC(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H22N2O6/c1-12(23)13-5-4-6-14(9-13)21-17(24)11-28-18(25)10-22-19(26)15-7-2-3-8-16(15)20(22)27/h4-6,9,15-16H,2-3,7-8,10-11H2,1H3,(H,21,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.00592  SlogP: 1.5461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253133  Sterimol/B1: 2.56418  Sterimol/B2: 3.79173  Sterimol/B3: 3.79207
  Sterimol/B4: 6.83332  Sterimol/L: 20.6305 
 
 Surface and Volume Properties
  Accessible surface: 666.868  Positive charged surface: 425.126  Negative charged surface: 241.742  Volume: 351.75
  Hydrophobic surface: 464.847  Hydrophilic surface: 202.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.