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ENAMINE-ZINC02579954

 MMsINC code: MMs01252074
Type: Neutral
Formula: C14H18O3
SMILES:   OC(=O)CCC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.46905  SlogP: 3.0316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468235  Sterimol/B1: 2.37519  Sterimol/B2: 3.84845  Sterimol/B3: 4.0851
  Sterimol/B4: 4.87404  Sterimol/L: 15.4845 
 
 Surface and Volume Properties
  Accessible surface: 471.144  Positive charged surface: 291.453  Negative charged surface: 179.691  Volume: 239.125
  Hydrophobic surface: 290.611  Hydrophilic surface: 180.533
 
 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


MMs01252075
ENAMINE-ZINC02579954