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ACROSORGANICS-ZINC03079336

 MMsINC code: MMs00014983
Type: Neutral
Formula: C7H16NO2+
SMILES:   O(C(=O)C)CC[N+](C)(C)C
InChI:   InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: 0.22642  SlogP: 0.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17387  Sterimol/B1: 2.99836  Sterimol/B2: 3.35626  Sterimol/B3: 3.52655
  Sterimol/B4: 4.30044  Sterimol/L: 11.0387 
 
 Surface and Volume Properties
  Accessible surface: 348.627  Positive charged surface: 295.248  Negative charged surface: 53.3787  Volume: 159.375
  Hydrophobic surface: 256.212  Hydrophilic surface: 92.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.