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NCID-ZINC04769224

 MMsINC code: MMs02401959
Type: Neutral
Formula: C18H26O2
SMILES:   OC1CCC2C3C(C4=CC(=O)CCC4CC3)CCC12C
InChI:   InChI=1/C18H26O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h10-11,13-14,16-17,20H,2-9H2,1H3/t11-,13+,14-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -3.94885  SlogP: 3.4891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105807  Sterimol/B1: 2.06178  Sterimol/B2: 3.38985  Sterimol/B3: 4.85243
  Sterimol/B4: 5.28811  Sterimol/L: 14.0328 
 
 Surface and Volume Properties
  Accessible surface: 480.188  Positive charged surface: 356.154  Negative charged surface: 124.034  Volume: 280.875
  Hydrophobic surface: 375.956  Hydrophilic surface: 104.232
 
 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.