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PUBCHEM-ZINC03750754

 MMsINC code: MMs03069980
Type: Neutral
Formula: C13H18O3
SMILES:   O(CC)c1c(C)c(C)c(cc1C)CC(O)=O
InChI:   InChI=1/C13H18O3/c1-5-16-13-8(2)6-11(7-12(14)15)9(3)10(13)4/h6H,5,7H2,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.5882  SlogP: 2.63763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10286  Sterimol/B1: 3.07396  Sterimol/B2: 3.66841  Sterimol/B3: 4.3183
  Sterimol/B4: 5.17198  Sterimol/L: 13.3319 
 
 Surface and Volume Properties
  Accessible surface: 450.571  Positive charged surface: 298.353  Negative charged surface: 152.218  Volume: 229.125
  Hydrophobic surface: 332.11  Hydrophilic surface: 118.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03069981
PUBCHEM-ZINC03750754