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PUBCHEM-ZINC05853328

 MMsINC code: MMs03418138
Type: Neutral
Formula: C19H24O2
SMILES:   OC1C2C(=C(CCC#CC)C3(CC3)C1=C)C(=O)C(C2)(C)C
InChI:   InChI=1/C19H24O2/c1-5-6-7-8-14-15-13(11-18(3,4)17(15)21)16(20)12(2)19(14)9-10-19/h13,16,20H,2,7-11H2,1,3-4H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -3.74167  SlogP: 3.41261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123991  Sterimol/B1: 3.46775  Sterimol/B2: 3.51232  Sterimol/B3: 3.76312
  Sterimol/B4: 7.66751  Sterimol/L: 13.7232 
 
 Surface and Volume Properties
  Accessible surface: 545.693  Positive charged surface: 340.476  Negative charged surface: 205.217  Volume: 306.125
  Hydrophobic surface: 353.196  Hydrophilic surface: 192.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.