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PUBCHEM-ZINC05139819

 MMsINC code: MMs03211730
Type: Neutral
Formula: C15H23NO4
SMILES:   O(C(=O)c1ccc(N(CCCO)CCCO)cc1)CC
InChI:   InChI=1/C15H23NO4/c1-2-20-15(19)13-5-7-14(8-6-13)16(9-3-11-17)10-4-12-18/h5-8,17-18H,2-4,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.01969  SlogP: 1.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435192  Sterimol/B1: 2.53546  Sterimol/B2: 3.34391  Sterimol/B3: 6.28103
  Sterimol/B4: 6.32405  Sterimol/L: 15.9797 
 
 Surface and Volume Properties
  Accessible surface: 570.369  Positive charged surface: 416.869  Negative charged surface: 153.5  Volume: 286.375
  Hydrophobic surface: 391.695  Hydrophilic surface: 178.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.