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PUBCHEM-ZINC06364556

 MMsINC code: MMs03688649
Type: Neutral
Formula: C13H27NO3
SMILES:   OC(C(N)CC(C)C)CC(CC(C)C)C(O)=O
InChI:   InChI=1/C13H27NO3/c1-8(2)5-10(13(16)17)7-12(15)11(14)6-9(3)4/h8-12,15H,5-7,14H2,1-4H3,(H,16,17)/t10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.363 g/mol  logS: -2.46574  SlogP: 1.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105649  Sterimol/B1: 2.18445  Sterimol/B2: 2.87925  Sterimol/B3: 4.88493
  Sterimol/B4: 6.424  Sterimol/L: 14.8556 
 
 Surface and Volume Properties
  Accessible surface: 506.067  Positive charged surface: 354.483  Negative charged surface: 151.584  Volume: 264.625
  Hydrophobic surface: 279.468  Hydrophilic surface: 226.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.