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NCID-ZINC01598938

 MMsINC code: MMs02252365
Type: Neutral
Formula: C11H14O4
SMILES:   O(C)c1cc(ccc1O)C(OC(C)C)=O
InChI:   InChI=1/C11H14O4/c1-7(2)15-11(13)8-4-5-9(12)10(6-8)14-3/h4-7,12H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.10946  SlogP: 1.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547771  Sterimol/B1: 2.46468  Sterimol/B2: 4.13977  Sterimol/B3: 4.23048
  Sterimol/B4: 4.581  Sterimol/L: 13.0173 
 
 Surface and Volume Properties
  Accessible surface: 444.93  Positive charged surface: 309.07  Negative charged surface: 135.86  Volume: 204.375
  Hydrophobic surface: 313.284  Hydrophilic surface: 131.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.