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ACROSORGANICS-ZINC01747138

 MMsINC code: MMs00011816
Type: Neutral
Formula: C9H8O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -1.66655  SlogP: 1.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112069  Sterimol/B1: 2.10363  Sterimol/B2: 2.51227  Sterimol/B3: 2.83312
  Sterimol/B4: 4.66391  Sterimol/L: 11.8204 
 
 Surface and Volume Properties
  Accessible surface: 343.54  Positive charged surface: 181.679  Negative charged surface: 161.861  Volume: 153.125
  Hydrophobic surface: 208.38  Hydrophilic surface: 135.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00011817
ACROSORGANICS-ZINC01747138