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PUBCHEM-ZINC03750779

 MMsINC code: MMs03070006
Type: Neutral
Formula: C17H26O3
SMILES:   O(C)c1c(cc(cc1C(CC)C)CC(O)=O)C(CC)C
InChI:   InChI=1/C17H26O3/c1-6-11(3)14-8-13(10-16(18)19)9-15(12(4)7-2)17(14)20-5/h8-9,11-12H,6-7,10H2,1-5H3,(H,18,19)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -4.87839  SlogP: 4.34927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173715  Sterimol/B1: 2.28797  Sterimol/B2: 4.53722  Sterimol/B3: 4.97917
  Sterimol/B4: 8.32577  Sterimol/L: 13.3349 
 
 Surface and Volume Properties
  Accessible surface: 546.238  Positive charged surface: 396.156  Negative charged surface: 150.082  Volume: 301.125
  Hydrophobic surface: 365.345  Hydrophilic surface: 180.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03070007
PUBCHEM-ZINC03750779