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NCID-ZINC01871361

 MMsINC code: MMs02376352
Type: Neutral
Formula: C10H12O4
SMILES:   O(C)c1c(cccc1OC)CC(O)=O
InChI:   InChI=1/C10H12O4/c1-13-8-5-3-4-7(6-9(11)12)10(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.51651  SlogP: 1.33087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789859  Sterimol/B1: 3.13138  Sterimol/B2: 3.15678  Sterimol/B3: 3.94346
  Sterimol/B4: 5.53176  Sterimol/L: 11.8157 
 
 Surface and Volume Properties
  Accessible surface: 391.988  Positive charged surface: 289.094  Negative charged surface: 102.894  Volume: 186.125
  Hydrophobic surface: 296.306  Hydrophilic surface: 95.682
 
 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


MMs02376353
NCID-ZINC01871361