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PUBCHEM-ZINC03750747

 MMsINC code: MMs03069978
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1c(cc(cc1C)CC(O)=O)C
InChI:   InChI=1/C11H14O3/c1-7-4-9(6-10(12)13)5-8(2)11(7)14-3/h4-5H,6H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.78707  SlogP: 1.93911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799226  Sterimol/B1: 2.24304  Sterimol/B2: 2.86357  Sterimol/B3: 3.28819
  Sterimol/B4: 7.25812  Sterimol/L: 12.9128 
 
 Surface and Volume Properties
  Accessible surface: 409.656  Positive charged surface: 283.243  Negative charged surface: 126.413  Volume: 196
  Hydrophobic surface: 307.773  Hydrophilic surface: 101.883
 
 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


MMs03069979
PUBCHEM-ZINC03750747