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PUBCHEM-ZINC05191674

 MMsINC code: MMs03222371
Type: Tautomer
Formula: C19H26O2
SMILES:   OC1=C2C3C4C(CC2=O)CCCC4CC2C3C(C1)CCC2
InChI:   InChI=1/C19H26O2/c20-14-8-12-5-1-3-10-7-11-4-2-6-13-9-15(21)18(14)19(16(10)12)17(11)13/h10-13,16-17,19-20H,1-9H2/t10-,11-,12-,13-,16-,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -5.69422  SlogP: 4.2599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170978  Sterimol/B1: 2.64272  Sterimol/B2: 3.08078  Sterimol/B3: 4.24506
  Sterimol/B4: 7.05945  Sterimol/L: 11.9533 
 
 Surface and Volume Properties
  Accessible surface: 460.989  Positive charged surface: 355.025  Negative charged surface: 105.964  Volume: 284.75
  Hydrophobic surface: 386.542  Hydrophilic surface: 74.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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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Parent related molecule:


MMs03222370
PUBCHEM-ZINC05191674