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APOLLO-ZINC00153960

 MMsINC code: MMs00044178
Type: Neutral
Formula: C12H14O4
SMILES:   O(C(=O)c1cc(ccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.71764  SlogP: 2.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604011  Sterimol/B1: 2.37523  Sterimol/B2: 3.19549  Sterimol/B3: 4.874
  Sterimol/B4: 5.49128  Sterimol/L: 14.0826 
 
 Surface and Volume Properties
  Accessible surface: 444.583  Positive charged surface: 261.911  Negative charged surface: 182.672  Volume: 212.375
  Hydrophobic surface: 274.419  Hydrophilic surface: 170.164
 
 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


MMs00044179
APOLLO-ZINC00153960