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PUBCHEM-ZINC06468620

 MMsINC code: MMs03750246
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)=100.534 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: 0.208834  Sterimol/B1: 2.09154  Sterimol/B2: 3.1106  Sterimol/B3: 5.15561
  Sterimol/B4: 5.83211  Sterimol/L: 13.2864 
 
 Surface and Volume Properties
  Accessible surface: 482.176  Positive charged surface: 329.83  Negative charged surface: 152.345  Volume: 298.75
  Hydrophobic surface: 349.076  Hydrophilic surface: 133.1
 
 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.