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ACROSORGANICS-ZINC04284452

 MMsINC code: MMs00018107
Type: Neutral
Formula: C22H24O2
SMILES:   Oc1ccc(cc1)C1(C2C3C(C(C1)C2)CCC3)c1ccc(O)cc1
InChI:   InChI=1/C22H24O2/c23-17-8-4-15(5-9-17)22(16-6-10-18(24)11-7-16)13-14-12-21(22)20-3-1-2-19(14)20/h4-11,14,19-21,23-24H,1-3,12-13H2/t14-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.432 g/mol  logS: -7.10822  SlogP: 4.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219109  Sterimol/B1: 2.58961  Sterimol/B2: 4.67846  Sterimol/B3: 5.16722
  Sterimol/B4: 6.66276  Sterimol/L: 14.063 
 
 Surface and Volume Properties
  Accessible surface: 536.674  Positive charged surface: 356.829  Negative charged surface: 179.844  Volume: 322.875
  Hydrophobic surface: 432.648  Hydrophilic surface: 104.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.