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NCID-ZINC05179366

 MMsINC code: MMs02445794
Type: Neutral
Formula: C6H11NO2
SMILES:   OC1CCC(NC1=O)C
InChI:   InChI=1/C6H11NO2/c1-4-2-3-5(8)6(9)7-4/h4-5,8H,2-3H2,1H3,(H,7,9)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.44016  SlogP: -0.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1414  Sterimol/B1: 2.65811  Sterimol/B2: 3.19097  Sterimol/B3: 3.77316
  Sterimol/B4: 3.90272  Sterimol/L: 9.47808 
 
 Surface and Volume Properties
  Accessible surface: 303.09  Positive charged surface: 216.413  Negative charged surface: 86.6762  Volume: 125
  Hydrophobic surface: 168.383  Hydrophilic surface: 134.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.