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NCID-ZINC01666126

 MMsINC code: MMs02302285
Type: Neutral
Formula: C8H16NO2+
SMILES:   O1CC[N+](CC1=O)(CC)CC
InChI:   InChI=1/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.56948  SlogP: 0.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388957  Sterimol/B1: 3.31587  Sterimol/B2: 3.4692  Sterimol/B3: 3.56321
  Sterimol/B4: 4.82136  Sterimol/L: 9.50767 
 
 Surface and Volume Properties
  Accessible surface: 331.903  Positive charged surface: 240.934  Negative charged surface: 90.9685  Volume: 162.75
  Hydrophobic surface: 207.474  Hydrophilic surface: 124.429
 
 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.