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PUBCHEM-ZINC02015769

 MMsINC code: MMs02852057
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)CC[N+](CC)(C)C)CC
InChI:   InChI=1/C9H20NO2/c1-5-10(3,4)8-7-9(11)12-6-2/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.30256  SlogP: 1.0359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077007  Sterimol/B1: 3.15082  Sterimol/B2: 3.28363  Sterimol/B3: 3.57316
  Sterimol/B4: 3.5753  Sterimol/L: 14.4752 
 
 Surface and Volume Properties
  Accessible surface: 409.501  Positive charged surface: 334.792  Negative charged surface: 74.7082  Volume: 194.125
  Hydrophobic surface: 287.292  Hydrophilic surface: 122.209
 
 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.