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PUBCHEM-ZINC02007575

 MMsINC code: MMs02847170
Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(=O)NC(CC)C)C
InChI:   InChI=1/C6H13NO2/c1-4-5(2)7-6(8)9-3/h5H,4H2,1-3H3,(H,7,8)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.69612  SlogP: 1.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967591  Sterimol/B1: 1.98743  Sterimol/B2: 2.65728  Sterimol/B3: 2.9609
  Sterimol/B4: 5.66861  Sterimol/L: 10.5918 
 
 Surface and Volume Properties
  Accessible surface: 339.308  Positive charged surface: 261.043  Negative charged surface: 78.2656  Volume: 140.875
  Hydrophobic surface: 241  Hydrophilic surface: 98.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.