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CHEMBLOCK-ZINC04687081

 MMsINC code: MMs00569108
Type: Neutral
Formula: C12H21NO2
SMILES:   O=C1C2C(N(CC1)CCOC)CCCC2
InChI:   InChI=1/C12H21NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-11H,2-9H2,1H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.01903  SlogP: 1.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142416  Sterimol/B1: 2.549  Sterimol/B2: 3.72478  Sterimol/B3: 4.7509
  Sterimol/B4: 5.74151  Sterimol/L: 12.535 
 
 Surface and Volume Properties
  Accessible surface: 431.915  Positive charged surface: 362.088  Negative charged surface: 69.8276  Volume: 222
  Hydrophobic surface: 389.588  Hydrophilic surface: 42.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00569109
CHEMBLOCK-ZINC04687081