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PUBCHEM-ZINC05855496

 MMsINC code: MMs03419373
Type: Neutral
Formula: C14H27NO3
SMILES:   O(C(=O)CNC(=O)C(CC(C)C)CC(C)C)CC
InChI:   InChI=1/C14H27NO3/c1-6-18-13(16)9-15-14(17)12(7-10(2)3)8-11(4)5/h10-12H,6-9H2,1-5H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.374 g/mol  logS: -4.00071  SlogP: 2.3741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813613  Sterimol/B1: 3.37562  Sterimol/B2: 3.5248  Sterimol/B3: 5.16314
  Sterimol/B4: 5.88987  Sterimol/L: 15.6515 
 
 Surface and Volume Properties
  Accessible surface: 553.585  Positive charged surface: 399.538  Negative charged surface: 154.047  Volume: 280.375
  Hydrophobic surface: 377.392  Hydrophilic surface: 176.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.