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ASINEX-ZINC04943452

 MMsINC code: MMs00408012
Type: Neutral
Formula: C13H18O3
SMILES:   O(CC)c1ccc(cc1C)CCCC(O)=O
InChI:   InChI=1/C13H18O3/c1-3-16-12-8-7-11(9-10(12)2)5-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.35095  SlogP: 2.80099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061453  Sterimol/B1: 2.68167  Sterimol/B2: 3.22362  Sterimol/B3: 3.91942
  Sterimol/B4: 5.60153  Sterimol/L: 15.9179 
 
 Surface and Volume Properties
  Accessible surface: 482.478  Positive charged surface: 327.394  Negative charged surface: 155.085  Volume: 230.375
  Hydrophobic surface: 358.813  Hydrophilic surface: 123.665
 
 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


MMs00408013
ASINEX-ZINC04943452