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ASINEX-ZINC04992651

 MMsINC code: MMs00424777
Type: Neutral
Formula: C11H17NO2
SMILES:   O(CC(O)CNc1ccccc1)CC
InChI:   InChI=1/C11H17NO2/c1-2-14-9-11(13)8-12-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.44865  SlogP: 1.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287821  Sterimol/B1: 2.42366  Sterimol/B2: 3.51735  Sterimol/B3: 3.5874
  Sterimol/B4: 4.27137  Sterimol/L: 16.0443 
 
 Surface and Volume Properties
  Accessible surface: 457.829  Positive charged surface: 317.168  Negative charged surface: 140.661  Volume: 208.875
  Hydrophobic surface: 369.979  Hydrophilic surface: 87.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.