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ENAMINE-ZINC04988882

MMsINC code: MMs01573057

Type: Neutral
Formula: C22H25NO7
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)Nc1cc(OC)ccc1OC)=O
InChI:   InChI=1/C22H25NO7/c1-26-17-9-10-20(27-2)19(12-17)23-21(24)14-30-22(25)15-5-7-16(8-6-15)29-13-18-4-3-11-28-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -4.6092  SlogP: 3.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207563  Sterimol/B1: 2.06864  Sterimol/B2: 2.40823  Sterimol/B3: 4.54654
  Sterimol/B4: 10.1085  Sterimol/L: 21.9059 
 
 Surface and Volume Properties
  Accessible surface: 742.289  Positive charged surface: 547.856  Negative charged surface: 194.433  Volume: 388.625
  Hydrophobic surface: 627.667  Hydrophilic surface: 114.622
 
 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.