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MDPI-ZINC04266222

 MMsINC code: MMs02185557
Type: Ionized
Formula: C12H15O3-
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(=O)[O-]
InChI:   InChI=1/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/p-1/b7-6+/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.6552  SlogP: 0.6879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.435563  Sterimol/B1: 2.49609  Sterimol/B2: 3.88257  Sterimol/B3: 3.9806
  Sterimol/B4: 6.09101  Sterimol/L: 11.3258 
 
 Surface and Volume Properties
  Accessible surface: 390.864  Positive charged surface: 227.721  Negative charged surface: 163.142  Volume: 205
  Hydrophobic surface: 219.82  Hydrophilic surface: 171.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02185556
MDPI-ZINC04266222