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ENAMINE-ZINC06590239

 MMsINC code: MMs01681388
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(C(=O)Cc1[nH]c(C(=O)C)c(C)c1C(OC)=O)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N2O6/c1-11-6-7-15(8-12(11)2)22-17(25)10-29-18(26)9-16-19(21(27)28-5)13(3)20(23-16)14(4)24/h6-8,23H,9-10H2,1-5H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -4.37588  SlogP: 2.65353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368758  Sterimol/B1: 2.60673  Sterimol/B2: 4.5058  Sterimol/B3: 5.7397
  Sterimol/B4: 5.87214  Sterimol/L: 20.2166 
 
 Surface and Volume Properties
  Accessible surface: 719.9  Positive charged surface: 462.042  Negative charged surface: 257.858  Volume: 379.75
  Hydrophobic surface: 553.406  Hydrophilic surface: 166.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.