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NCID-ZINC04933936

 MMsINC code: MMs02416841
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(C=CCC1)=C3C=O)C
InChI:   InChI=1/C19H26O2/c1-18-9-4-3-5-13(18)12(11-20)17-14-6-7-16(21)19(14,2)10-8-15(17)18/h3,5,11,14-17,21H,4,6-10H2,1-2H3/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)=99.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -3.96369  SlogP: 3.6552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234778  Sterimol/B1: 2.25332  Sterimol/B2: 3.49077  Sterimol/B3: 5.54927
  Sterimol/B4: 5.87002  Sterimol/L: 12.4876 
 
 Surface and Volume Properties
  Accessible surface: 473.993  Positive charged surface: 340.091  Negative charged surface: 133.903  Volume: 292.625
  Hydrophobic surface: 340.242  Hydrophilic surface: 133.751
 
 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.