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PUBCHEM-ZINC02015773

 MMsINC code: MMs02852063
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)CCC[N+](C)(C)C)CC
InChI:   InChI=1/C9H20NO2/c1-5-12-9(11)7-6-8-10(2,3)4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.17712  SlogP: 1.0359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705377  Sterimol/B1: 2.69442  Sterimol/B2: 3.3549  Sterimol/B3: 3.57431
  Sterimol/B4: 3.57494  Sterimol/L: 14.4852 
 
 Surface and Volume Properties
  Accessible surface: 422.005  Positive charged surface: 362.728  Negative charged surface: 59.2767  Volume: 194.125
  Hydrophobic surface: 303.276  Hydrophilic surface: 118.729
 
 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.