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PUBCHEM-ZINC03750811

 MMsINC code: MMs03070032
Type: Neutral
Formula: C11H14O4
SMILES:   O(C)c1cc(CC(O)=O)c(cc1OC)C
InChI:   InChI=1/C11H14O4/c1-7-4-9(14-2)10(15-3)5-8(7)6-11(12)13/h4-5H,6H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.99043  SlogP: 1.63929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917962  Sterimol/B1: 2.28613  Sterimol/B2: 2.353  Sterimol/B3: 3.86735
  Sterimol/B4: 8.22607  Sterimol/L: 12.5099 
 
 Surface and Volume Properties
  Accessible surface: 421.102  Positive charged surface: 316.325  Negative charged surface: 104.777  Volume: 200.625
  Hydrophobic surface: 314.994  Hydrophilic surface: 106.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03070033
PUBCHEM-ZINC03750811