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PUBCHEM-ZINC02029111

 MMsINC code: MMs02858380
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1cc(ccc1OC)C(CC)C(O)=O
InChI:   InChI=1/C12H16O4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3/h5-7,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.2335  SlogP: 2.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118463  Sterimol/B1: 2.3999  Sterimol/B2: 3.8777  Sterimol/B3: 4.94804
  Sterimol/B4: 5.60394  Sterimol/L: 12.7411 
 
 Surface and Volume Properties
  Accessible surface: 446.54  Positive charged surface: 342.707  Negative charged surface: 103.833  Volume: 218.75
  Hydrophobic surface: 330.49  Hydrophilic surface: 116.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02858381
PUBCHEM-ZINC02029111