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CHEMBLOCK-ZINC04653525

 MMsINC code: MMs00567804
Type: Neutral
Formula: C16H20O3
SMILES:   o1c(cc(C(O)=O)c1C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H20O3/c1-9-13(15(17)18)5-14(19-9)16-6-10-2-11(7-16)4-12(3-10)8-16/h5,10-12H,2-4,6-8H2,1H3,(H,17,18)/t10-,11+,12-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.333 g/mol  logS: -4.97022  SlogP: 3.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130211  Sterimol/B1: 2.39113  Sterimol/B2: 3.62435  Sterimol/B3: 3.62589
  Sterimol/B4: 6.25149  Sterimol/L: 12.9099 
 
 Surface and Volume Properties
  Accessible surface: 467.503  Positive charged surface: 332.663  Negative charged surface: 134.84  Volume: 253
  Hydrophobic surface: 372.337  Hydrophilic surface: 95.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00567805
CHEMBLOCK-ZINC04653525