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PUBCHEM-ZINC03013070

 MMsINC code: MMs02979674
Type: Ionized
Formula: C5H12NO+
SMILES:   O=C(CC([NH3+])C)C
InChI:   InChI=1/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.57213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.19465  SlogP: -0.4041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112884  Sterimol/B1: 2.49813  Sterimol/B2: 2.78629  Sterimol/B3: 2.93272
  Sterimol/B4: 4.21995  Sterimol/L: 9.6598 
 
 Surface and Volume Properties
  Accessible surface: 292.507  Positive charged surface: 223.515  Negative charged surface: 68.9914  Volume: 115.75
  Hydrophobic surface: 187.585  Hydrophilic surface: 104.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02979673
PUBCHEM-ZINC03013070