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NCID-ZINC01736024

 MMsINC code: MMs02357726
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)C)CC[N+](CC)(CC)C
InChI:   InChI=1/C9H20NO2/c1-5-10(4,6-2)7-8-12-9(3)11/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.428  SlogP: 1.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24808  Sterimol/B1: 2.02108  Sterimol/B2: 3.84803  Sterimol/B3: 4.62755
  Sterimol/B4: 5.3073  Sterimol/L: 11.653 
 
 Surface and Volume Properties
  Accessible surface: 388.325  Positive charged surface: 295.47  Negative charged surface: 92.855  Volume: 190.875
  Hydrophobic surface: 282.515  Hydrophilic surface: 105.81
 
 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.