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MDPI-ZINC03847159

 MMsINC code: MMs02180596
Type: Neutral
Formula: C11H12O4
SMILES:   OC(=O)c1c(C)c(C(O)=O)c(cc1C)C
InChI:   InChI=1/C11H12O4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.74544  SlogP: 2.00826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774824  Sterimol/B1: 2.49497  Sterimol/B2: 2.82024  Sterimol/B3: 3.18483
  Sterimol/B4: 6.33125  Sterimol/L: 10.5719 
 
 Surface and Volume Properties
  Accessible surface: 400.409  Positive charged surface: 219.505  Negative charged surface: 180.904  Volume: 192.625
  Hydrophobic surface: 242.99  Hydrophilic surface: 157.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02180597
MDPI-ZINC03847159