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APOLLO-ZINC03884304

 MMsINC code: MMs00056513
Type: Neutral
Formula: C13H16O3
SMILES:   OCCCC(=O)\C=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,9,14,16H,2-3,8H2,1H3/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.22476  SlogP: 2.23552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121539  Sterimol/B1: 2.55095  Sterimol/B2: 2.63318  Sterimol/B3: 2.98129
  Sterimol/B4: 4.93568  Sterimol/L: 16.8673 
 
 Surface and Volume Properties
  Accessible surface: 467.428  Positive charged surface: 305.904  Negative charged surface: 161.525  Volume: 224.875
  Hydrophobic surface: 360.436  Hydrophilic surface: 106.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00056514
APOLLO-ZINC03884304


MMs00056515
APOLLO-ZINC03884304


MMs00056516
APOLLO-ZINC03884304


MMs00056517
APOLLO-ZINC03884304