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ENAMINE-ZINC03453125

 MMsINC code: MMs01451992
Type: Neutral
Formula: C21H25NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C21H25NO6/c1-13-6-8-16(9-7-13)22-21(24)14(2)28-19(23)12-15-10-17(25-3)20(27-5)18(11-15)26-4/h6-11,14H,12H2,1-5H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -4.77678  SlogP: 3.13369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356655  Sterimol/B1: 2.90744  Sterimol/B2: 4.60259  Sterimol/B3: 5.37553
  Sterimol/B4: 6.32013  Sterimol/L: 21.5716 
 
 Surface and Volume Properties
  Accessible surface: 715.871  Positive charged surface: 531.221  Negative charged surface: 184.651  Volume: 374.75
  Hydrophobic surface: 610.591  Hydrophilic surface: 105.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.