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ENAMINE-ZINC00110481

 MMsINC code: MMs01224274
Type: Neutral
Formula: C10H12O4
SMILES:   O(CCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C10H12O4/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.3634  SlogP: 1.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156844  Sterimol/B1: 2.37455  Sterimol/B2: 2.378  Sterimol/B3: 2.41432
  Sterimol/B4: 5.64959  Sterimol/L: 14.8023 
 
 Surface and Volume Properties
  Accessible surface: 413.992  Positive charged surface: 279.928  Negative charged surface: 134.064  Volume: 185.25
  Hydrophobic surface: 299.304  Hydrophilic surface: 114.688
 
 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


MMs01224275
ENAMINE-ZINC00110481