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IBS-ZINC03881524

 MMsINC code: MMs01871305
Type: Neutral
Formula: C8H8O5
SMILES:   o1cccc1C(CC(O)=O)C(O)=O
InChI:   InChI=1/C8H8O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.91964  SlogP: 0.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138198  Sterimol/B1: 3.04658  Sterimol/B2: 3.26158  Sterimol/B3: 3.5978
  Sterimol/B4: 4.48136  Sterimol/L: 11.4929 
 
 Surface and Volume Properties
  Accessible surface: 359.653  Positive charged surface: 200.041  Negative charged surface: 159.613  Volume: 153.25
  Hydrophobic surface: 187.408  Hydrophilic surface: 172.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01871306
IBS-ZINC03881524