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NCID-ZINC01724307

 MMsINC code: MMs02348312
Type: Neutral
Formula: C20H26O3
SMILES:   OC(=O)\C=C\C(=O)c1cc2c(cc1CC)C(CCC2(C)C)(C)C
InChI:   InChI=1/C20H26O3/c1-6-13-11-15-16(20(4,5)10-9-19(15,2)3)12-14(13)17(21)7-8-18(22)23/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,23)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -7.11771  SlogP: 4.42147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10029  Sterimol/B1: 2.46183  Sterimol/B2: 2.73492  Sterimol/B3: 4.49083
  Sterimol/B4: 8.9924  Sterimol/L: 15.0273 
 
 Surface and Volume Properties
  Accessible surface: 564.604  Positive charged surface: 349.356  Negative charged surface: 215.248  Volume: 324.875
  Hydrophobic surface: 355.557  Hydrophilic surface: 209.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02348313
NCID-ZINC01724307