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ENAMINE-ZINC02169686

 MMsINC code: MMs01248325
Type: Neutral
Formula: C10H10O3
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C10H10O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.22102  SlogP: 1.19119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07554  Sterimol/B1: 2.75528  Sterimol/B2: 3.41149  Sterimol/B3: 3.61657
  Sterimol/B4: 3.61915  Sterimol/L: 13.0058 
 
 Surface and Volume Properties
  Accessible surface: 380.416  Positive charged surface: 214.971  Negative charged surface: 165.446  Volume: 171.375
  Hydrophobic surface: 249.063  Hydrophilic surface: 131.353
 
 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


MMs01248326
ENAMINE-ZINC02169686