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PUBCHEM-ZINC04165051

 MMsINC code: MMs03095392
Type: Neutral
Formula: C21H28O3
SMILES:   O=C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(OC)=O)C
InChI:   InChI=1/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.78697  SlogP: 4.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103485  Sterimol/B1: 2.44577  Sterimol/B2: 4.85523  Sterimol/B3: 4.86844
  Sterimol/B4: 4.93187  Sterimol/L: 15.6884 
 
 Surface and Volume Properties
  Accessible surface: 564.119  Positive charged surface: 389.14  Negative charged surface: 174.979  Volume: 337.125
  Hydrophobic surface: 429.787  Hydrophilic surface: 134.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.