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ACROSORGANICS-ZINC00157014

 MMsINC code: MMs00005533
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1NCCCC1
InChI:   InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.10747  SlogP: 0.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153629  Sterimol/B1: 2.40266  Sterimol/B2: 2.63536  Sterimol/B3: 3.10796
  Sterimol/B4: 4.83924  Sterimol/L: 9.95561 
 
 Surface and Volume Properties
  Accessible surface: 302.912  Positive charged surface: 226.917  Negative charged surface: 75.9954  Volume: 126.625
  Hydrophobic surface: 187.117  Hydrophilic surface: 115.795
 
 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.