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PUBCHEM-ZINC06365009

 MMsINC code: MMs03689059
Type: Neutral
Formula: C17H29NO6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(=O)N1CCOCC1
InChI:   InChI=1/C17H29NO6/c1-13(2)14-11-15(17(20)18-3-6-21-7-4-18)24-16(12-14)23-10-9-22-8-5-19/h11,13-14,16,19H,3-10,12H2,1-2H3/t14-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.42 g/mol  logS: -2.28249  SlogP: 0.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143721  Sterimol/B1: 1.969  Sterimol/B2: 2.58476  Sterimol/B3: 5.312
  Sterimol/B4: 10.8682  Sterimol/L: 15.127 
 
 Surface and Volume Properties
  Accessible surface: 630.047  Positive charged surface: 519.793  Negative charged surface: 110.254  Volume: 336.75
  Hydrophobic surface: 481.607  Hydrophilic surface: 148.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.