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PUBCHEM-ZINC05467015

 MMsINC code: MMs03278030
Type: Neutral
Formula: C13H25NO2
SMILES:   O1CCCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H25NO2/c1-3-5-7-11(4-2)10-14-13(15)12-8-6-9-16-12/h11-12H,3-10H2,1-2H3,(H,14,15)/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -3.24976  SlogP: 2.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578891  Sterimol/B1: 2.47692  Sterimol/B2: 2.80218  Sterimol/B3: 4.11218
  Sterimol/B4: 5.68311  Sterimol/L: 16.7894 
 
 Surface and Volume Properties
  Accessible surface: 509.055  Positive charged surface: 385.572  Negative charged surface: 123.482  Volume: 251.25
  Hydrophobic surface: 411.817  Hydrophilic surface: 97.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.