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ASINEX-ZINC02386584

 MMsINC code: MMs00270701
Type: Neutral
Formula: C9H17NO2
SMILES:   O1CCCCC1OC1CCNC1
InChI:   InChI=1/C9H17NO2/c1-2-6-11-9(3-1)12-8-4-5-10-7-8/h8-10H,1-7H2/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.62825  SlogP: 0.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108504  Sterimol/B1: 2.66449  Sterimol/B2: 3.2741  Sterimol/B3: 3.39956
  Sterimol/B4: 4.80057  Sterimol/L: 12.0605 
 
 Surface and Volume Properties
  Accessible surface: 392.267  Positive charged surface: 335.477  Negative charged surface: 56.7902  Volume: 179.125
  Hydrophobic surface: 345.434  Hydrophilic surface: 46.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00270702
ASINEX-ZINC02386584