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KEYORGANICS-ZINC02383809

 MMsINC code: MMs02110066
Type: Neutral
Formula: C13H14O4
SMILES:   O(CC=C)c1cc(cc(OCC=C)c1)C(O)=O
InChI:   InChI=1/C13H14O4/c1-3-5-16-11-7-10(13(14)15)8-12(9-11)17-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.4475  SlogP: 2.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404304  Sterimol/B1: 2.21097  Sterimol/B2: 3.13241  Sterimol/B3: 4.63687
  Sterimol/B4: 8.60739  Sterimol/L: 13.8404 
 
 Surface and Volume Properties
  Accessible surface: 484.275  Positive charged surface: 278.374  Negative charged surface: 205.9  Volume: 230.75
  Hydrophobic surface: 254.474  Hydrophilic surface: 229.801
 
 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


MMs02110067
KEYORGANICS-ZINC02383809