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ASINEX-ZINC03286654

 MMsINC code: MMs00288491
Type: Neutral
Formula: C12H14O4
SMILES:   O1CCCC1COc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H14O4/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,13,14)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.09968  SlogP: 1.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299493  Sterimol/B1: 2.74554  Sterimol/B2: 2.88993  Sterimol/B3: 3.29455
  Sterimol/B4: 4.86652  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 447.424  Positive charged surface: 300.866  Negative charged surface: 146.558  Volume: 210.625
  Hydrophobic surface: 333.08  Hydrophilic surface: 114.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00288492
ASINEX-ZINC03286654