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PUBCHEM-ZINC04203708

 MMsINC code: MMs03099742
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1(CCNC1)C
InChI:   InChI=1/C6H11NO2/c1-6(5(8)9)2-3-7-4-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.33782  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413045  Sterimol/B1: 2.15852  Sterimol/B2: 2.59902  Sterimol/B3: 4.03171
  Sterimol/B4: 5.07898  Sterimol/L: 9.07866 
 
 Surface and Volume Properties
  Accessible surface: 297.684  Positive charged surface: 219.239  Negative charged surface: 78.4445  Volume: 128
  Hydrophobic surface: 168.835  Hydrophilic surface: 128.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.