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ACROSORGANICS-ZINC01532728

 MMsINC code: MMs00009067
Type: Neutral
Formula: C5H12NO2+
SMILES:   OC(=O)C[N+](C)(C)C
InChI:   InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.156 g/mol  logS: 0.64611  SlogP: -0.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376884  Sterimol/B1: 2.17643  Sterimol/B2: 2.42921  Sterimol/B3: 4.05993
  Sterimol/B4: 4.68576  Sterimol/L: 9.29097 
 
 Surface and Volume Properties
  Accessible surface: 292.497  Positive charged surface: 254.123  Negative charged surface: 38.374  Volume: 122.375
  Hydrophobic surface: 151.919  Hydrophilic surface: 140.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.