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ENAMINE-ZINC05216712

 MMsINC code: MMs01600785
Type: Neutral
Formula: C20H24N2O6
SMILES:   O1c2c(OCC1CNC(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C)cccc2
InChI:   InChI=1/C20H24N2O6/c1-11-18(13(3)23)12(2)22-19(11)20(25)27-10-17(24)21-8-14-9-26-15-6-4-5-7-16(15)28-14/h4-7,13-14,22-23H,8-10H2,1-3H3,(H,21,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.15135  SlogP: 1.89334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216776  Sterimol/B1: 2.32557  Sterimol/B2: 2.56971  Sterimol/B3: 4.31316
  Sterimol/B4: 7.04428  Sterimol/L: 21.8561 
 
 Surface and Volume Properties
  Accessible surface: 689.363  Positive charged surface: 464.551  Negative charged surface: 224.812  Volume: 364.25
  Hydrophobic surface: 497.547  Hydrophilic surface: 191.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.