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ENAMINE-ZINC05450040

 MMsINC code: MMs01615647
Type: Neutral
Formula: C21H22N2O6
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CCOc2ccc(OCC)cc2)C1=O)C
InChI:   InChI=1/C21H22N2O6/c1-3-26-15-5-7-16(8-6-15)27-11-10-23-19(24)21(2,22-20(23)25)14-4-9-17-18(12-14)29-13-28-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.30701  SlogP: 2.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538403  Sterimol/B1: 2.99455  Sterimol/B2: 3.62193  Sterimol/B3: 4.55481
  Sterimol/B4: 5.35914  Sterimol/L: 21.8 
 
 Surface and Volume Properties
  Accessible surface: 670.798  Positive charged surface: 441.154  Negative charged surface: 229.644  Volume: 364.375
  Hydrophobic surface: 492.046  Hydrophilic surface: 178.752
 
 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.