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ENAMINE-ZINC06416643

 MMsINC code: MMs01663023
Type: Neutral
Formula: C21H31NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H31NO6/c1-13-7-6-8-16(14(13)2)22-19(23)12-28-20(24)11-15-9-17(25-3)21(27-5)18(10-15)26-4/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,23)/t13-,14+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.48 g/mol  logS: -4.33992  SlogP: 2.73897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274612  Sterimol/B1: 2.48377  Sterimol/B2: 4.44696  Sterimol/B3: 4.83765
  Sterimol/B4: 6.90618  Sterimol/L: 21.6329 
 
 Surface and Volume Properties
  Accessible surface: 719.847  Positive charged surface: 580.754  Negative charged surface: 139.092  Volume: 387.625
  Hydrophobic surface: 586.656  Hydrophilic surface: 133.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.