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PUBCHEM-ZINC06582137

 MMsINC code: MMs03808048
Type: Neutral
Formula: C24H28O3
SMILES:   O1C2=C(CCCCC2CC2CC2)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C24H28O3/c25-22-19-9-5-4-8-18(14-15-10-11-15)23(19)27-24(26)21(22)20(17-12-13-17)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,20,25H,4-5,8-14H2/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.485 g/mol  logS: -7.30148  SlogP: 5.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212229  Sterimol/B1: 2.55452  Sterimol/B2: 4.78674  Sterimol/B3: 6.56299
  Sterimol/B4: 7.47693  Sterimol/L: 14.2036 
 
 Surface and Volume Properties
  Accessible surface: 627.153  Positive charged surface: 427.35  Negative charged surface: 199.803  Volume: 373
  Hydrophobic surface: 516.525  Hydrophilic surface: 110.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.