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PUBCHEM-ZINC02005590

 MMsINC code: MMs02845924
Type: Neutral
Formula: C13H18O3
SMILES:   O(CC(C)C)c1cc(cc(c1)C)CC(O)=O
InChI:   InChI=1/C13H18O3/c1-9(2)8-16-12-5-10(3)4-11(6-12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.6708  SlogP: 2.65689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605042  Sterimol/B1: 2.09257  Sterimol/B2: 2.82881  Sterimol/B3: 3.4373
  Sterimol/B4: 7.51167  Sterimol/L: 14.2473 
 
 Surface and Volume Properties
  Accessible surface: 480.92  Positive charged surface: 326.407  Negative charged surface: 154.513  Volume: 231.625
  Hydrophobic surface: 341.261  Hydrophilic surface: 139.659
 
 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


MMs02845925
PUBCHEM-ZINC02005590