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ENAMINE-ZINC05215935

 MMsINC code: MMs01600117
Type: Neutral
Formula: C20H24N2O6
SMILES:   O1CCCOc2c1cc(NC(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C)cc2
InChI:   InChI=1/C20H24N2O6/c1-11-18(13(3)23)12(2)21-19(11)20(25)28-10-17(24)22-14-5-6-15-16(9-14)27-8-4-7-26-15/h5-6,9,13,21,23H,4,7-8,10H2,1-3H3,(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.38264  SlogP: 2.73714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259197  Sterimol/B1: 2.57478  Sterimol/B2: 2.641  Sterimol/B3: 4.33042
  Sterimol/B4: 6.94128  Sterimol/L: 20.8379 
 
 Surface and Volume Properties
  Accessible surface: 668.976  Positive charged surface: 468.429  Negative charged surface: 200.546  Volume: 361.25
  Hydrophobic surface: 476.134  Hydrophilic surface: 192.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.