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FDA-ZINC00000817

 MMsINC code: MMs01724825
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC1CCCNC1
InChI:   InChI=1/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.00147  SlogP: 1.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499154  Sterimol/B1: 2.11627  Sterimol/B2: 3.1365  Sterimol/B3: 3.41737
  Sterimol/B4: 9.31492  Sterimol/L: 16.2795 
 
 Surface and Volume Properties
  Accessible surface: 558.721  Positive charged surface: 474.7  Negative charged surface: 84.021  Volume: 287.875
  Hydrophobic surface: 471.029  Hydrophilic surface: 87.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01724826
FDA-ZINC00000817