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CHEMDIV-ZINC04659370

 MMsINC code: MMs00939858
Type: Neutral
Formula: C22H25NO6
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)C)C2COc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H25NO6/c1-14(24)23-10-9-16-11-20(26-2)21(27-3)12-18(16)19(23)13-29-17-7-5-15(6-8-17)22(25)28-4/h5-8,11-12,19H,9-10,13H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.94346  SlogP: 3.11057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645027  Sterimol/B1: 2.03292  Sterimol/B2: 3.0036  Sterimol/B3: 4.38078
  Sterimol/B4: 10.9323  Sterimol/L: 18.6461 
 
 Surface and Volume Properties
  Accessible surface: 683.014  Positive charged surface: 515.726  Negative charged surface: 167.289  Volume: 376.75
  Hydrophobic surface: 606.529  Hydrophilic surface: 76.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.