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NCID-ZINC01558728

 MMsINC code: MMs02221655
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1CCCC(O)C1N
InChI:   InChI=1/C6H13NO2/c7-6-4(8)2-1-3-5(6)9/h4-6,8-9H,1-3,7H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.36903  SlogP: -0.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301584  Sterimol/B1: 2.6953  Sterimol/B2: 3.07316  Sterimol/B3: 3.37671
  Sterimol/B4: 4.64131  Sterimol/L: 8.2187 
 
 Surface and Volume Properties
  Accessible surface: 305.862  Positive charged surface: 243.053  Negative charged surface: 62.81  Volume: 132.375
  Hydrophobic surface: 168.791  Hydrophilic surface: 137.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02221656
NCID-ZINC01558728