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NCID-ZINC01700056

 MMsINC code: MMs02329897
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)C)CC([N+](C)(C)C)(C)C
InChI:   InChI=1/C9H20NO2/c1-8(11)12-7-9(2,3)10(4,5)6/h7H2,1-6H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.428  SlogP: 1.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21783  Sterimol/B1: 3.41743  Sterimol/B2: 3.6239  Sterimol/B3: 3.62469
  Sterimol/B4: 3.62992  Sterimol/L: 11.9156 
 
 Surface and Volume Properties
  Accessible surface: 387.652  Positive charged surface: 300.795  Negative charged surface: 86.8568  Volume: 191.875
  Hydrophobic surface: 263.548  Hydrophilic surface: 124.104
 
 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.