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ASINEX-ZINC04992621

 MMsINC code: MMs00424732
Type: Neutral
Formula: C6H13NO
SMILES:   OC1CCNCC1C
InChI:   InChI=1/C6H13NO/c1-5-4-7-3-2-6(5)8/h5-8H,2-4H2,1H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.24096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.09091  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189251  Sterimol/B1: 2.69892  Sterimol/B2: 3.05915  Sterimol/B3: 3.5491
  Sterimol/B4: 4.60816  Sterimol/L: 8.82464 
 
 Surface and Volume Properties
  Accessible surface: 299.696  Positive charged surface: 251.056  Negative charged surface: 48.6404  Volume: 125.75
  Hydrophobic surface: 203.565  Hydrophilic surface: 96.131
 
 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


MMs00424733
ASINEX-ZINC04992621