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ASINEX-ZINC06678501

 MMsINC code: MMs00442691
Type: Neutral
Formula: C13H18O4
SMILES:   O(C)c1ccc(cc1C(O)CCC(O)=O)CC
InChI:   InChI=1/C13H18O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8,11,14H,3,5,7H2,1-2H3,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -2.27495  SlogP: 2.25127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846428  Sterimol/B1: 2.21999  Sterimol/B2: 2.95908  Sterimol/B3: 4.0206
  Sterimol/B4: 7.51177  Sterimol/L: 14.2993 
 
 Surface and Volume Properties
  Accessible surface: 480.455  Positive charged surface: 335.837  Negative charged surface: 144.617  Volume: 235.75
  Hydrophobic surface: 320.165  Hydrophilic surface: 160.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00442692
ASINEX-ZINC06678501