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ENAMINE-ZINC04952209

MMsINC code: MMs01569876

Type: Neutral
Formula: C19H21NO6
SMILES:   O(C)c1cc(C(OC(C(=O)NCc2ccc(OC)cc2)C)=O)c(O)cc1
InChI:   InChI=1/C19H21NO6/c1-12(18(22)20-11-13-4-6-14(24-2)7-5-13)26-19(23)16-10-15(25-3)8-9-17(16)21/h4-10,12,21H,11H2,1-3H3,(H,20,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -3.7731  SlogP: 2.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429107  Sterimol/B1: 1.969  Sterimol/B2: 4.37685  Sterimol/B3: 5.35292
  Sterimol/B4: 5.81397  Sterimol/L: 20.9518 
 
 Surface and Volume Properties
  Accessible surface: 659.211  Positive charged surface: 454.189  Negative charged surface: 205.022  Volume: 339.5
  Hydrophobic surface: 504.148  Hydrophilic surface: 155.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.