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MAYBRIDGE-ZINC04301116

 MMsINC code: MMs02164287
Type: Neutral
Formula: C10H19NO
SMILES:   OC1C2N(CCCC2CCC1)C
InChI:   InChI=1/C10H19NO/c1-11-7-3-5-8-4-2-6-9(12)10(8)11/h8-10,12H,2-7H2,1H3/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -0.66875  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317186  Sterimol/B1: 1.969  Sterimol/B2: 2.88124  Sterimol/B3: 3.83621
  Sterimol/B4: 6.66017  Sterimol/L: 9.50599 
 
 Surface and Volume Properties
  Accessible surface: 355.51  Positive charged surface: 305.228  Negative charged surface: 50.2827  Volume: 182.25
  Hydrophobic surface: 314.1  Hydrophilic surface: 41.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02164288
MAYBRIDGE-ZINC04301116