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PUBCHEM-ZINC06272863

 MMsINC code: MMs03651737
Type: Neutral
Formula: C23H24O3
SMILES:   Oc1c(cccc1CC=C)C1C2(C(CC=C1C=C)C(=O)C(=CC2=O)C)C
InChI:   InChI=1/C23H24O3/c1-5-8-16-9-7-10-17(22(16)26)20-15(6-2)11-12-18-21(25)14(3)13-19(24)23(18,20)4/h5-7,9-11,13,18,20,26H,1-2,8,12H2,3-4H3/t18-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -4.80902  SlogP: 4.44097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305083  Sterimol/B1: 2.22561  Sterimol/B2: 4.10023  Sterimol/B3: 5.55638
  Sterimol/B4: 8.42249  Sterimol/L: 14.4567 
 
 Surface and Volume Properties
  Accessible surface: 572.737  Positive charged surface: 345.979  Negative charged surface: 226.758  Volume: 347.875
  Hydrophobic surface: 423.576  Hydrophilic surface: 149.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.