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NCID-ZINC01736021

 MMsINC code: MMs02357722
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)CC)CC[N+](C)(C)C
InChI:   InChI=1/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: 0.02465  SlogP: 0.6458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119147  Sterimol/B1: 3.32704  Sterimol/B2: 3.53054  Sterimol/B3: 3.5971
  Sterimol/B4: 3.80196  Sterimol/L: 12.2042 
 
 Surface and Volume Properties
  Accessible surface: 378.412  Positive charged surface: 327.588  Negative charged surface: 50.8235  Volume: 176.75
  Hydrophobic surface: 274.248  Hydrophilic surface: 104.164
 
 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.