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ACROSORGANICS-ZINC04262274

 MMsINC code: MMs00017369
Type: Neutral
Formula: C11H14O3
SMILES:   OC(C(C(O)=O)(C)C)c1ccccc1
InChI:   InChI=1/C11H14O3/c1-11(2,10(13)14)9(12)8-6-4-3-5-7-8/h3-7,9,12H,1-2H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.4372  SlogP: 1.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17091  Sterimol/B1: 2.3351  Sterimol/B2: 2.49321  Sterimol/B3: 4.61377
  Sterimol/B4: 4.82491  Sterimol/L: 12.1372 
 
 Surface and Volume Properties
  Accessible surface: 379.343  Positive charged surface: 219.881  Negative charged surface: 159.462  Volume: 190.625
  Hydrophobic surface: 237.487  Hydrophilic surface: 141.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00017370
ACROSORGANICS-ZINC04262274