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ENAMINE-ZINC06049288

 MMsINC code: MMs01651066
Type: Neutral
Formula: C18H27NO5
SMILES:   O(CCC(OCC(=O)NC(CC)CC)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H27NO5/c1-4-14(5-2)19-17(20)13-24-18(21)11-12-23-16-9-7-15(8-10-16)22-6-3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.416 g/mol  logS: -3.33347  SlogP: 2.7022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0242654  Sterimol/B1: 2.37359  Sterimol/B2: 2.49246  Sterimol/B3: 4.94974
  Sterimol/B4: 6.46441  Sterimol/L: 21.935 
 
 Surface and Volume Properties
  Accessible surface: 680.824  Positive charged surface: 476.097  Negative charged surface: 204.728  Volume: 341
  Hydrophobic surface: 531.676  Hydrophilic surface: 149.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.