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ENAMINE-ZINC04846235

 MMsINC code: MMs01557077
Type: Neutral
Formula: C22H25NO7
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc(OCC)c(OCC)cc1)C)cc2
InChI:   InChI=1/C22H25NO7/c1-4-26-17-8-6-15(12-19(17)27-5-2)22(25)30-14(3)21(24)23-16-7-9-18-20(13-16)29-11-10-28-18/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -5.09503  SlogP: 3.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293638  Sterimol/B1: 2.54732  Sterimol/B2: 3.71544  Sterimol/B3: 3.92048
  Sterimol/B4: 9.18142  Sterimol/L: 21.2275 
 
 Surface and Volume Properties
  Accessible surface: 740.034  Positive charged surface: 516.02  Negative charged surface: 224.015  Volume: 389.375
  Hydrophobic surface: 574.091  Hydrophilic surface: 165.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.