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PUBCHEM-ZINC05762301

 MMsINC code: MMs03375657
Type: Neutral
Formula: C23H22O2
SMILES:   OC(=O)c1cc2c(cc(cc2)-c2cc3c(CCCC3(C)C)cc2)cc1
InChI:   InChI=1/C23H22O2/c1-23(2)11-3-4-15-5-6-19(14-21(15)23)17-7-8-18-13-20(22(24)25)10-9-16(18)12-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.427 g/mol  logS: -8.56522  SlogP: 5.81887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256016  Sterimol/B1: 2.16453  Sterimol/B2: 2.82446  Sterimol/B3: 4.86155
  Sterimol/B4: 6.45231  Sterimol/L: 18.5744 
 
 Surface and Volume Properties
  Accessible surface: 592.605  Positive charged surface: 327.655  Negative charged surface: 239.96  Volume: 335.75
  Hydrophobic surface: 461.422  Hydrophilic surface: 131.183
 
 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


MMs03375658
PUBCHEM-ZINC05762301