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CHEMDIV-ZINC00489189

 MMsINC code: MMs00854060
Type: Neutral
Formula: C16H18O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -4.66574  SlogP: 2.94942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625791  Sterimol/B1: 2.18296  Sterimol/B2: 2.4431  Sterimol/B3: 3.85156
  Sterimol/B4: 8.36051  Sterimol/L: 14.7151 
 
 Surface and Volume Properties
  Accessible surface: 524.651  Positive charged surface: 323.776  Negative charged surface: 200.874  Volume: 276.5
  Hydrophobic surface: 328.808  Hydrophilic surface: 195.843
 
 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


MMs00854061
CHEMDIV-ZINC00489189