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NCID-ZINC01732218

MMsINC code: MMs02354980

Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(C)C)C(=O)NCC
InChI:   InChI=1/C6H13NO2/c1-4-7-6(8)9-5(2)3/h5H,4H2,1-3H3,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-12.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.82156  SlogP: 1.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720805  Sterimol/B1: 2.69105  Sterimol/B2: 3.26217  Sterimol/B3: 3.29986
  Sterimol/B4: 3.75091  Sterimol/L: 11.8874 
 
 Surface and Volume Properties
  Accessible surface: 349.237  Positive charged surface: 257.106  Negative charged surface: 92.1311  Volume: 141.75
  Hydrophobic surface: 224.851  Hydrophilic surface: 124.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.