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NCID-ZINC01677390

 MMsINC code: MMs02312383
Type: Ionized
Formula: C6H16NO2+
SMILES:   OC(CCO)C[NH+](C)C
InChI:   InChI=1/C6H15NO2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.73927  SlogP: -2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117659  Sterimol/B1: 2.32532  Sterimol/B2: 2.81267  Sterimol/B3: 3.4892
  Sterimol/B4: 4.58507  Sterimol/L: 11.257 
 
 Surface and Volume Properties
  Accessible surface: 345.364  Positive charged surface: 307.052  Negative charged surface: 38.3114  Volume: 148.5
  Hydrophobic surface: 209.556  Hydrophilic surface: 135.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02312382
NCID-ZINC01677390