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ASINEX-ZINC00376452

 MMsINC code: MMs00126243
Type: Ionized
Formula: C10H13O3-
SMILES:   o1c(C)c(cc1CC(C)C)C(=O)[O-]
InChI:   InChI=1/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.211 g/mol  logS: -3.07237  SlogP: 1.14999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999256  Sterimol/B1: 2.41122  Sterimol/B2: 2.80686  Sterimol/B3: 3.63585
  Sterimol/B4: 6.21191  Sterimol/L: 12.1369 
 
 Surface and Volume Properties
  Accessible surface: 394.941  Positive charged surface: 241.73  Negative charged surface: 153.211  Volume: 182.25
  Hydrophobic surface: 264.782  Hydrophilic surface: 130.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00126242
ASINEX-ZINC00376452