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PUBCHEM-ZINC02945756

 MMsINC code: MMs02964377
Type: Neutral
Formula: C13H23NO3
SMILES:   O(C(=O)CCOCC#CCN(CC)CC)CC
InChI:   InChI=1/C13H23NO3/c1-4-14(5-2)10-7-8-11-16-12-9-13(15)17-6-3/h4-6,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -1.83103  SlogP: 1.30141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339227  Sterimol/B1: 2.43888  Sterimol/B2: 3.27438  Sterimol/B3: 4.65198
  Sterimol/B4: 5.4573  Sterimol/L: 18.4942 
 
 Surface and Volume Properties
  Accessible surface: 565.127  Positive charged surface: 421.555  Negative charged surface: 143.573  Volume: 263.625
  Hydrophobic surface: 399.047  Hydrophilic surface: 166.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02964378
PUBCHEM-ZINC02945756