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NCID-ZINC01596429

 MMsINC code: MMs02250447
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C(CCC(=O)N(C)C)C
InChI:   InChI=1/C7H13NO2/c1-6(9)4-5-7(10)8(2)3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.24033  SlogP: 0.4438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437573  Sterimol/B1: 2.37568  Sterimol/B2: 2.5123  Sterimol/B3: 3.40235
  Sterimol/B4: 3.51028  Sterimol/L: 11.9436 
 
 Surface and Volume Properties
  Accessible surface: 355.097  Positive charged surface: 278.065  Negative charged surface: 77.0314  Volume: 153.375
  Hydrophobic surface: 284.821  Hydrophilic surface: 70.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.