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NANOSIN-ZINC00209196

 MMsINC code: MMs02190786
Type: Neutral
Formula: C12H8O5
SMILES:   O1c2c(cc(cc2)C(=O)C)C(=O)C=C1C(O)=O
InChI:   InChI=1/C12H8O5/c1-6(13)7-2-3-10-8(4-7)9(14)5-11(17-10)12(15)16/h2-5H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.191 g/mol  logS: -3.0887  SlogP: 1.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0050141  Sterimol/B1: 2.30085  Sterimol/B2: 2.30223  Sterimol/B3: 3.56061
  Sterimol/B4: 5.2518  Sterimol/L: 13.928 
 
 Surface and Volume Properties
  Accessible surface: 415.312  Positive charged surface: 205.491  Negative charged surface: 209.821  Volume: 197.75
  Hydrophobic surface: 229.695  Hydrophilic surface: 185.617
 
 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


MMs02190787
NANOSIN-ZINC00209196