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NCID-ZINC01669846

 MMsINC code: MMs02305936
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C([NH2+]CCC)C)C
InChI:   InChI=1/C7H17NO/c1-4-5-8-6(2)7(3)9/h6-9H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.31395  SlogP: -0.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873315  Sterimol/B1: 2.94321  Sterimol/B2: 3.01649  Sterimol/B3: 3.19828
  Sterimol/B4: 3.73636  Sterimol/L: 12.114 
 
 Surface and Volume Properties
  Accessible surface: 360.074  Positive charged surface: 288.672  Negative charged surface: 71.4014  Volume: 159.875
  Hydrophobic surface: 247.665  Hydrophilic surface: 112.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02305935
NCID-ZINC01669846