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CHEMBLOCK-ZINC04344183

 MMsINC code: MMs00548498
Type: Neutral
Formula: C10H12O4
SMILES:   O(CC(O)C(O)=O)c1ccccc1C
InChI:   InChI=1/C10H12O4/c1-7-4-2-3-5-9(7)14-6-8(11)10(12)13/h2-5,8,11H,6H2,1H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.38903  SlogP: 0.81932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607779  Sterimol/B1: 1.969  Sterimol/B2: 2.6449  Sterimol/B3: 3.48483
  Sterimol/B4: 6.81004  Sterimol/L: 12.2329 
 
 Surface and Volume Properties
  Accessible surface: 406.352  Positive charged surface: 243.298  Negative charged surface: 163.054  Volume: 184.75
  Hydrophobic surface: 266.646  Hydrophilic surface: 139.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00548499
CHEMBLOCK-ZINC04344183