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PUBCHEM-ZINC03593539

 MMsINC code: MMs03018212
Type: Neutral
Formula: C13H22N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N(C)C)CN
InChI:   InChI=1/C13H22N2O3/c1-15(2)10(8-14)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10H,8,14H2,1-5H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -1.09883  SlogP: 1.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105898  Sterimol/B1: 2.30901  Sterimol/B2: 4.84059  Sterimol/B3: 5.76081
  Sterimol/B4: 5.87371  Sterimol/L: 12.8537 
 
 Surface and Volume Properties
  Accessible surface: 488.672  Positive charged surface: 449.74  Negative charged surface: 38.9319  Volume: 259.75
  Hydrophobic surface: 417.495  Hydrophilic surface: 71.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03018213
PUBCHEM-ZINC03593539