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PUBCHEM-ZINC05379159

 MMsINC code: MMs03251856
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1cc(C)c(cc1)CCC(O)=O
InChI:   InChI=1/C11H14O3/c1-8-7-10(14-2)5-3-9(8)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.82197  SlogP: 2.02079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612017  Sterimol/B1: 2.40447  Sterimol/B2: 2.78656  Sterimol/B3: 3.09358
  Sterimol/B4: 5.95949  Sterimol/L: 14.1473 
 
 Surface and Volume Properties
  Accessible surface: 411.184  Positive charged surface: 272.42  Negative charged surface: 138.764  Volume: 193.75
  Hydrophobic surface: 303.174  Hydrophilic surface: 108.01
 
 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


MMs03251857
PUBCHEM-ZINC05379159