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PUBCHEM-ZINC04654773

 MMsINC code: MMs03147363
Type: Neutral
Formula: C14H16O4
SMILES:   Oc1ccc(cc1CC=C(C)C)CC(=O)C(O)=O
InChI:   InChI=1/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -3.20411  SlogP: 2.09704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851026  Sterimol/B1: 2.17453  Sterimol/B2: 2.89306  Sterimol/B3: 4.94276
  Sterimol/B4: 5.23852  Sterimol/L: 15.4666 
 
 Surface and Volume Properties
  Accessible surface: 482.176  Positive charged surface: 303.083  Negative charged surface: 179.093  Volume: 242.25
  Hydrophobic surface: 308.877  Hydrophilic surface: 173.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03147364
PUBCHEM-ZINC04654773