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CHEMBLOCK-ZINC04344185

 MMsINC code: MMs00548500
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1987 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: 0.0608259  Sterimol/B1: 1.969  Sterimol/B2: 2.65393  Sterimol/B3: 3.4782
  Sterimol/B4: 6.81034  Sterimol/L: 12.2335 
 
 Surface and Volume Properties
  Accessible surface: 407.141  Positive charged surface: 244.317  Negative charged surface: 162.824  Volume: 184.625
  Hydrophobic surface: 266.837  Hydrophilic surface: 140.304
 
 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


MMs00548501
CHEMBLOCK-ZINC04344185