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PUBCHEM-ZINC01926686

 MMsINC code: MMs02830878
Type: Neutral
Formula: C11H14O3
SMILES:   O(C(C(O)=O)C)c1cc(ccc1C)C
InChI:   InChI=1/C11H14O3/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.3927  SlogP: 2.15534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971122  Sterimol/B1: 2.1534  Sterimol/B2: 2.53402  Sterimol/B3: 3.68782
  Sterimol/B4: 7.59805  Sterimol/L: 11.9025 
 
 Surface and Volume Properties
  Accessible surface: 413.69  Positive charged surface: 255.209  Negative charged surface: 158.481  Volume: 195
  Hydrophobic surface: 298.565  Hydrophilic surface: 115.125
 
 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


MMs02830879
PUBCHEM-ZINC01926686