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NCID-ZINC01613350

 MMsINC code: MMs02263504
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)C
InChI:   InChI=1/C8H15NO3/c1-6(10)5-9-7(11)12-8(2,3)4/h5H2,1-4H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.16027  SlogP: 1.1001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847364  Sterimol/B1: 2.90065  Sterimol/B2: 3.59152  Sterimol/B3: 3.62368
  Sterimol/B4: 3.62458  Sterimol/L: 13.2225 
 
 Surface and Volume Properties
  Accessible surface: 392.528  Positive charged surface: 268.348  Negative charged surface: 124.18  Volume: 176.625
  Hydrophobic surface: 251.263  Hydrophilic surface: 141.265
 
 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.