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PUBCHEM-ZINC03750740

 MMsINC code: MMs03069973
Type: Ionized
Formula: C14H19O3-
SMILES:   O(CC)c1ccc(cc1CC(=O)[O-])C(C)(C)C
InChI:   InChI=1/C14H20O3/c1-5-17-12-7-6-11(14(2,3)4)8-10(12)9-13(15)16/h6-8H,5,9H2,1-4H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.303 g/mol  logS: -4.07337  SlogP: 1.67517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968903  Sterimol/B1: 3.42593  Sterimol/B2: 3.56563  Sterimol/B3: 3.6864
  Sterimol/B4: 6.01986  Sterimol/L: 13.1883 
 
 Surface and Volume Properties
  Accessible surface: 467.282  Positive charged surface: 298.376  Negative charged surface: 168.906  Volume: 246.625
  Hydrophobic surface: 323.794  Hydrophilic surface: 143.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03069972
PUBCHEM-ZINC03750740