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IBS-ZINC04043927

 MMsINC code: MMs01877447
Type: Neutral
Formula: C13H18O3
SMILES:   O(C)c1ccc(cc1)C(C(C)C)CC(O)=O
InChI:   InChI=1/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.89371  SlogP: 2.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170263  Sterimol/B1: 2.39279  Sterimol/B2: 3.63005  Sterimol/B3: 3.74716
  Sterimol/B4: 8.24918  Sterimol/L: 12.9274 
 
 Surface and Volume Properties
  Accessible surface: 443.039  Positive charged surface: 313.721  Negative charged surface: 129.317  Volume: 228.875
  Hydrophobic surface: 311.165  Hydrophilic surface: 131.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01877448
IBS-ZINC04043927