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ASINEX-ZINC00263815

 MMsINC code: MMs00102451
Type: Neutral
Formula: C13H21NO3
SMILES:   O(C)c1cc(cc(OC)c1)CNC(COC)C
InChI:   InChI=1/C13H21NO3/c1-10(9-15-2)14-8-11-5-12(16-3)7-13(6-11)17-4/h5-7,10,14H,8-9H2,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.69599  SlogP: 2.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116845  Sterimol/B1: 2.7512  Sterimol/B2: 3.0703  Sterimol/B3: 5.33054
  Sterimol/B4: 6.50628  Sterimol/L: 14.0887 
 
 Surface and Volume Properties
  Accessible surface: 516.142  Positive charged surface: 434.809  Negative charged surface: 81.3335  Volume: 253.875
  Hydrophobic surface: 457.849  Hydrophilic surface: 58.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00102452
ASINEX-ZINC00263815