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PUBCHEM-ZINC00266118

 MMsINC code: MMs02648079
Type: Neutral
Formula: C14H18O3
SMILES:   O(CCC(C)C)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C14H18O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.4699  SlogP: 3.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215822  Sterimol/B1: 2.33899  Sterimol/B2: 3.70591  Sterimol/B3: 3.88421
  Sterimol/B4: 4.83334  Sterimol/L: 16.9579 
 
 Surface and Volume Properties
  Accessible surface: 495.437  Positive charged surface: 301.186  Negative charged surface: 194.251  Volume: 242
  Hydrophobic surface: 347.625  Hydrophilic surface: 147.812
 
 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


MMs02648080
PUBCHEM-ZINC00266118