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NCID-ZINC05707543

 MMsINC code: MMs02488412
Type: Neutral
Formula: C6H11NO2
SMILES:   OC1CC(=O)N(CC1)C
InChI:   InChI=1/C6H11NO2/c1-7-3-2-5(8)4-6(7)9/h5,8H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.31289  SlogP: -0.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128615  Sterimol/B1: 2.80819  Sterimol/B2: 3.01569  Sterimol/B3: 3.79239
  Sterimol/B4: 3.92145  Sterimol/L: 9.4525 
 
 Surface and Volume Properties
  Accessible surface: 305.998  Positive charged surface: 245.357  Negative charged surface: 60.6414  Volume: 128.875
  Hydrophobic surface: 217.327  Hydrophilic surface: 88.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.