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CHEMBLOCK-ZINC04687084

 MMsINC code: MMs00569114
Type: Neutral
Formula: C12H23NO2
SMILES:   OC1C2C(N(CC1)CCOC)CCCC2
InChI:   InChI=1/C12H23NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-12,14H,2-9H2,1H3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=41.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -1.12484  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154143  Sterimol/B1: 2.50895  Sterimol/B2: 4.06765  Sterimol/B3: 4.71514
  Sterimol/B4: 5.59912  Sterimol/L: 12.4957 
 
 Surface and Volume Properties
  Accessible surface: 439.298  Positive charged surface: 388.59  Negative charged surface: 50.7078  Volume: 226.875
  Hydrophobic surface: 396.533  Hydrophilic surface: 42.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00569115
CHEMBLOCK-ZINC04687084