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CHEMBRIDGE-ZINC04756237

 MMsINC code: MMs00785570
Type: Tautomer
Formula: C22H27NO5
SMILES:   O(C)c1ccccc1\C=C\C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C22H27NO5/c1-6-27-21(24)19-14(3)23-15(4)20(22(25)28-7-2)17(19)13-12-16-10-8-9-11-18(16)26-5/h8-13,17,19-20H,3,6-7H2,1-2,4-5H3/b13-12+/t17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.11239  SlogP: 3.6714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154793  Sterimol/B1: 2.36459  Sterimol/B2: 4.86232  Sterimol/B3: 5.12579
  Sterimol/B4: 11.3004  Sterimol/L: 15.3555 
 
 Surface and Volume Properties
  Accessible surface: 690.151  Positive charged surface: 489.503  Negative charged surface: 200.648  Volume: 381.625
  Hydrophobic surface: 558.427  Hydrophilic surface: 131.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00785569
CHEMBRIDGE-ZINC04756237