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PUBCHEM-ZINC05276422

 MMsINC code: MMs03230406
Type: Neutral
Formula: C19H28O
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CCCC1)=CC3)C
InChI:   InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h6,14-16H,3-5,7-12H2,1-2H3/t14-,15-,16+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -5.16903  SlogP: 4.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202462  Sterimol/B1: 2.64373  Sterimol/B2: 3.30914  Sterimol/B3: 5.2756
  Sterimol/B4: 5.46194  Sterimol/L: 12.7369 
 
 Surface and Volume Properties
  Accessible surface: 469.07  Positive charged surface: 338.106  Negative charged surface: 130.964  Volume: 290.875
  Hydrophobic surface: 394.352  Hydrophilic surface: 74.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.