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KEYORGANICS-ZINC04085135

 MMsINC code: MMs02121461
Type: Neutral
Formula: C13H12O4
SMILES:   OC(=O)c1ccc(cc1)C=C(C(=O)C)C(=O)C
InChI:   InChI=1/C13H12O4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-7H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.235 g/mol  logS: -2.52067  SlogP: 1.9462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315872  Sterimol/B1: 2.34769  Sterimol/B2: 2.44692  Sterimol/B3: 3.55511
  Sterimol/B4: 6.4111  Sterimol/L: 13.7665 
 
 Surface and Volume Properties
  Accessible surface: 435.127  Positive charged surface: 225.716  Negative charged surface: 209.412  Volume: 217.875
  Hydrophobic surface: 270.93  Hydrophilic surface: 164.197
 
 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


MMs02121462
KEYORGANICS-ZINC04085135