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PUBCHEM-ZINC05600421

 MMsINC code: MMs03320353
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1C(N)CCCC1O
InChI:   InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/t4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4037 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: 0.363135  Sterimol/B1: 2.41892  Sterimol/B2: 3.03177  Sterimol/B3: 3.36379
  Sterimol/B4: 5.35039  Sterimol/L: 8.50639 
 
 Surface and Volume Properties
  Accessible surface: 301.521  Positive charged surface: 232.384  Negative charged surface: 69.1371  Volume: 130.625
  Hydrophobic surface: 163.956  Hydrophilic surface: 137.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03320354
PUBCHEM-ZINC05600421