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ALFAAESAR-ZINC05239687

 MMsINC code: MMs00025763
Type: Neutral
Formula: C10H8O4
SMILES:   OC(=O)\C(=C\C(O)=O)\c1ccccc1
InChI:   InChI=1/C10H8O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/b8-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.86553  SlogP: 1.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105027  Sterimol/B1: 2.72341  Sterimol/B2: 3.25172  Sterimol/B3: 3.8762
  Sterimol/B4: 4.61806  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 381.422  Positive charged surface: 199.864  Negative charged surface: 181.558  Volume: 172.875
  Hydrophobic surface: 210.375  Hydrophilic surface: 171.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00025764
ALFAAESAR-ZINC05239687