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PUBCHEM-ZINC02015817

 MMsINC code: MMs02852100
Type: Ionized
Formula: C8H20NO2+
SMILES:   OC(CC)C[NH2+]CC(O)CC
InChI:   InChI=1/C8H19NO2/c1-3-7(10)5-9-6-8(11)4-2/h7-11H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: 0.01403  SlogP: -0.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500282  Sterimol/B1: 2.53274  Sterimol/B2: 2.7363  Sterimol/B3: 2.85654
  Sterimol/B4: 3.43999  Sterimol/L: 14.7238 
 
 Surface and Volume Properties
  Accessible surface: 409.295  Positive charged surface: 331.435  Negative charged surface: 77.8601  Volume: 183
  Hydrophobic surface: 277.766  Hydrophilic surface: 131.529
 
 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:


MMs02852099
PUBCHEM-ZINC02015817