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CHEMBRIDGE-ZINC04990179

 MMsINC code: MMs00822505
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C)c1ccc(cc1O)CN1CCCCC1C(OCC)=O
InChI:   InChI=1/C16H23NO4/c1-3-21-16(19)13-6-4-5-9-17(13)11-12-7-8-15(20-2)14(18)10-12/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.43429  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995871  Sterimol/B1: 2.5155  Sterimol/B2: 3.25596  Sterimol/B3: 4.08068
  Sterimol/B4: 8.50473  Sterimol/L: 15.9888 
 
 Surface and Volume Properties
  Accessible surface: 556.013  Positive charged surface: 429.654  Negative charged surface: 126.359  Volume: 291.125
  Hydrophobic surface: 450.721  Hydrophilic surface: 105.292
 
 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


MMs00822506
CHEMBRIDGE-ZINC04990179