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ENAMINE-ZINC06610882

 MMsINC code: MMs01686549
Type: Neutral
Formula: C22H25NO6
SMILES:   O(CC)c1cc(ccc1O)C(=O)CCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H25NO6/c1-3-28-20-13-17(9-10-19(20)25)18(24)11-12-22(27)29-14-21(26)23-15(2)16-7-5-4-6-8-16/h4-10,13,15,25H,3,11-12,14H2,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.14512  SlogP: 3.2699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173741  Sterimol/B1: 2.57277  Sterimol/B2: 3.26871  Sterimol/B3: 4.26015
  Sterimol/B4: 7.25799  Sterimol/L: 23.8186 
 
 Surface and Volume Properties
  Accessible surface: 735.827  Positive charged surface: 468.058  Negative charged surface: 267.769  Volume: 384.75
  Hydrophobic surface: 530.401  Hydrophilic surface: 205.426
 
 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.