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PUBCHEM-ZINC02163719

 MMsINC code: MMs02878189
Type: Neutral
Formula: C15H20O5
SMILES:   O(C)c1cc(ccc1)C(C(CC(O)=O)C(OCC)=O)C
InChI:   InChI=1/C15H20O5/c1-4-20-15(18)13(9-14(16)17)10(2)11-6-5-7-12(8-11)19-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.32 g/mol  logS: -2.35513  SlogP: 2.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865398  Sterimol/B1: 3.5147  Sterimol/B2: 4.27449  Sterimol/B3: 4.89771
  Sterimol/B4: 5.19265  Sterimol/L: 16.3148 
 
 Surface and Volume Properties
  Accessible surface: 524.019  Positive charged surface: 371.059  Negative charged surface: 152.96  Volume: 272.125
  Hydrophobic surface: 374.062  Hydrophilic surface: 149.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02878190
PUBCHEM-ZINC02163719