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PUBCHEM-ZINC06020792

 MMsINC code: MMs03495971
Type: Ionized
Formula: C7H18NO2+
SMILES:   OCC([NH+](C(CO)C)C)C
InChI:   InChI=1/C7H17NO2/c1-6(4-9)8(3)7(2)5-10/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.28662  SlogP: -1.7373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271297  Sterimol/B1: 2.5518  Sterimol/B2: 2.68857  Sterimol/B3: 4.03946
  Sterimol/B4: 4.94079  Sterimol/L: 9.97579 
 
 Surface and Volume Properties
  Accessible surface: 349.592  Positive charged surface: 298.652  Negative charged surface: 50.9399  Volume: 164.875
  Hydrophobic surface: 219.124  Hydrophilic surface: 130.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03495970
PUBCHEM-ZINC06020792