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NCID-ZINC05742926

 MMsINC code: MMs02493787
Type: Neutral
Formula: C22H24O2
SMILES:   OC(=O)CC1CC2C(c3c1cccc3C)c1c(CC2)cccc1C
InChI:   InChI=1/C22H24O2/c1-13-5-3-7-15-9-10-16-11-17(12-19(23)24)18-8-4-6-14(2)21(18)22(16)20(13)15/h3-8,16-17,22H,9-12H2,1-2H3,(H,23,24)/t16-,17+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.432 g/mol  logS: -6.17739  SlogP: 4.95971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256963  Sterimol/B1: 2.09523  Sterimol/B2: 3.98513  Sterimol/B3: 5.60218
  Sterimol/B4: 7.03887  Sterimol/L: 14.7153 
 
 Surface and Volume Properties
  Accessible surface: 529.072  Positive charged surface: 348.065  Negative charged surface: 181.007  Volume: 323
  Hydrophobic surface: 438.4  Hydrophilic surface: 90.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02493788
NCID-ZINC05742926