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ASINEX-ZINC00203599

 MMsINC code: MMs00091716
Type: Neutral
Formula: C12H16O3
SMILES:   O(C)c1cc(C)c(cc1)CCCC(O)=O
InChI:   InChI=1/C12H16O3/c1-9-8-11(15-2)7-6-10(9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.33719  SlogP: 2.41089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742804  Sterimol/B1: 2.39129  Sterimol/B2: 3.29034  Sterimol/B3: 3.6849
  Sterimol/B4: 5.91847  Sterimol/L: 15.0503 
 
 Surface and Volume Properties
  Accessible surface: 442.842  Positive charged surface: 300.062  Negative charged surface: 142.779  Volume: 210.375
  Hydrophobic surface: 333.745  Hydrophilic surface: 109.097
 
 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


MMs00091717
ASINEX-ZINC00203599