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NCID-ZINC01601962

 MMsINC code: MMs02254844
Type: Neutral
Formula: C24H24O2
SMILES:   OC(=O)CC1c2c(CCC1c1cc(ccc1)C)c1c(cc2)c(ccc1)C
InChI:   InChI=1/C24H24O2/c1-15-5-3-7-17(13-15)19-10-12-21-20-8-4-6-16(2)18(20)9-11-22(21)23(19)14-24(25)26/h3-9,11,13,19,23H,10,12,14H2,1-2H3,(H,25,26)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.454 g/mol  logS: -7.02787  SlogP: 5.74491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976825  Sterimol/B1: 2.64092  Sterimol/B2: 4.62229  Sterimol/B3: 4.91155
  Sterimol/B4: 5.77483  Sterimol/L: 16.8268 
 
 Surface and Volume Properties
  Accessible surface: 583.19  Positive charged surface: 354.249  Negative charged surface: 219.955  Volume: 348.5
  Hydrophobic surface: 511.362  Hydrophilic surface: 71.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02254845
NCID-ZINC01601962