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PUBCHEM-ZINC01458775

 MMsINC code: MMs02808174
Type: Neutral
Formula: C11H14O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)CC
InChI:   InChI=1/C11H14O3/c1-3-9-4-6-10(7-5-9)14-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.74745  SlogP: 2.10087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664397  Sterimol/B1: 2.76479  Sterimol/B2: 2.82876  Sterimol/B3: 3.56641
  Sterimol/B4: 4.75455  Sterimol/L: 14.0828 
 
 Surface and Volume Properties
  Accessible surface: 420.891  Positive charged surface: 257.068  Negative charged surface: 163.822  Volume: 193.75
  Hydrophobic surface: 276.979  Hydrophilic surface: 143.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02808175
PUBCHEM-ZINC01458775