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PUBCHEM-ZINC06469433

 MMsINC code: MMs03750986
Type: Neutral
Formula: C19H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(=O)C=C1CC3)C)C
InChI:   InChI=1/C19H28O2/c1-17-11-13(20)10-12(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16-,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.27606  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195808  Sterimol/B1: 2.16689  Sterimol/B2: 3.7815  Sterimol/B3: 4.77259
  Sterimol/B4: 5.32565  Sterimol/L: 13.443 
 
 Surface and Volume Properties
  Accessible surface: 478.571  Positive charged surface: 330.205  Negative charged surface: 148.366  Volume: 298.125
  Hydrophobic surface: 351.608  Hydrophilic surface: 126.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.