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NCID-ZINC03947545

 MMsINC code: MMs02382006
Type: Neutral
Formula: C18H26O2
SMILES:   O(C)c1cc2c(CCC3C(CCCC23C)(CO)C)cc1
InChI:   InChI=1/C18H26O2/c1-17(12-19)9-4-10-18(2)15-11-14(20-3)7-5-13(15)6-8-16(17)18/h5,7,11,16,19H,4,6,8-10,12H2,1-3H3/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -4.719  SlogP: 3.69777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118384  Sterimol/B1: 2.38681  Sterimol/B2: 2.73934  Sterimol/B3: 5.23538
  Sterimol/B4: 5.81168  Sterimol/L: 15.0778 
 
 Surface and Volume Properties
  Accessible surface: 484.923  Positive charged surface: 364.214  Negative charged surface: 120.71  Volume: 283.25
  Hydrophobic surface: 401.907  Hydrophilic surface: 83.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.