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PUBCHEM-ZINC02029985

 MMsINC code: MMs02858807
Type: Neutral
Formula: C15H20O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(CC=C)C(OC)=O
InChI:   InChI=1/C15H20O5/c1-6-7-11(15(16)20-5)10-8-12(17-2)14(19-4)13(9-10)18-3/h6,8-9,11H,1,7H2,2-5H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.32 g/mol  logS: -2.85883  SlogP: 2.5451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212649  Sterimol/B1: 2.19897  Sterimol/B2: 4.41458  Sterimol/B3: 4.74742
  Sterimol/B4: 9.23896  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 548.02  Positive charged surface: 443.967  Negative charged surface: 104.052  Volume: 279.875
  Hydrophobic surface: 453.945  Hydrophilic surface: 94.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.