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FDA-ZINC00896523

 MMsINC code: MMs01725292
Type: Neutral
Formula: C16H25NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCC(OC)=O
InChI:   InChI=1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -1.9792  SlogP: 1.52987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294319  Sterimol/B1: 2.1467  Sterimol/B2: 2.64787  Sterimol/B3: 4.90734
  Sterimol/B4: 5.36572  Sterimol/L: 20.78 
 
 Surface and Volume Properties
  Accessible surface: 610.46  Positive charged surface: 441.939  Negative charged surface: 168.522  Volume: 306.25
  Hydrophobic surface: 465.553  Hydrophilic surface: 144.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725293
FDA-ZINC00896523