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ASINEX-ZINC00184490

 MMsINC code: MMs00087373
Type: Neutral
Formula: C12H14O5
SMILES:   O(C)c1ccc(cc1)CC(CC(O)=O)C(O)=O
InChI:   InChI=1/C12H14O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -1.10037  SlogP: 1.41317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130556  Sterimol/B1: 2.71462  Sterimol/B2: 3.91374  Sterimol/B3: 4.54232
  Sterimol/B4: 4.58141  Sterimol/L: 13.418 
 
 Surface and Volume Properties
  Accessible surface: 451.49  Positive charged surface: 287.264  Negative charged surface: 164.226  Volume: 217.875
  Hydrophobic surface: 268.842  Hydrophilic surface: 182.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00087374
ASINEX-ZINC00184490