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ASINEX-ZINC01871161

 MMsINC code: MMs00259316
Type: Neutral
Formula: C12H16O3
SMILES:   O(CCCC(O)=O)c1cccc(C)c1C
InChI:   InChI=1/C12H16O3/c1-9-5-3-6-11(10(9)2)15-8-4-7-12(13)14/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.14918  SlogP: 2.54704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204107  Sterimol/B1: 2.382  Sterimol/B2: 2.51265  Sterimol/B3: 3.30906
  Sterimol/B4: 5.49595  Sterimol/L: 15.3221 
 
 Surface and Volume Properties
  Accessible surface: 454.259  Positive charged surface: 293.277  Negative charged surface: 160.981  Volume: 214.25
  Hydrophobic surface: 352.714  Hydrophilic surface: 101.545
 
 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


MMs00259317
ASINEX-ZINC01871161