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ASINEX-ZINC00235991

 MMsINC code: MMs00095737
Type: Neutral
Formula: C12H17NO2
SMILES:   O(CC(O)CN)c1ccccc1CC=C
InChI:   InChI=1/C12H17NO2/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,14H,1,5,8-9,13H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.08224  SlogP: 1.11347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708053  Sterimol/B1: 2.097  Sterimol/B2: 2.38192  Sterimol/B3: 3.99728
  Sterimol/B4: 8.28136  Sterimol/L: 12.8933 
 
 Surface and Volume Properties
  Accessible surface: 457.957  Positive charged surface: 312.661  Negative charged surface: 145.296  Volume: 219
  Hydrophobic surface: 304.379  Hydrophilic surface: 153.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00095738
ASINEX-ZINC00235991