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APOLLO-ZINC02570496

 MMsINC code: MMs00054592
Type: Neutral
Formula: C20H20Cl2O2
SMILES:   Cl\C(=C(/Cl)\C(O)=O)\C(c1ccc(cc1C)C)c1ccc(cc1C)C
InChI:   InChI=1/C20H20Cl2O2/c1-11-5-7-15(13(3)9-11)17(18(21)19(22)20(23)24)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H,23,24)/b19-18+

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Potential Energy
Epot(MMFF94)=138.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.284 g/mol  logS: -7.12137  SlogP: 6.04378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347439  Sterimol/B1: 2.53318  Sterimol/B2: 4.03302  Sterimol/B3: 5.21212
  Sterimol/B4: 9.9412  Sterimol/L: 13.9943 
 
 Surface and Volume Properties
  Accessible surface: 574.124  Positive charged surface: 292.953  Negative charged surface: 281.171  Volume: 337.125
  Hydrophobic surface: 484.621  Hydrophilic surface: 89.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00054593
APOLLO-ZINC02570496