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NCID-ZINC01708527

 MMsINC code: MMs02336340
Type: Neutral
Formula: C14H18O5
SMILES:   O(C)c1cc(ccc1)C(C(CC(O)=O)C(OC)=O)C
InChI:   InChI=1/C14H18O5/c1-9(10-5-4-6-11(7-10)18-2)12(8-13(15)16)14(17)19-3/h4-7,9,12H,8H2,1-3H3,(H,15,16)/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.293 g/mol  logS: -2.02792  SlogP: 2.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109102  Sterimol/B1: 2.1887  Sterimol/B2: 3.50692  Sterimol/B3: 4.26822
  Sterimol/B4: 8.01508  Sterimol/L: 15.0358 
 
 Surface and Volume Properties
  Accessible surface: 497.288  Positive charged surface: 363.923  Negative charged surface: 133.365  Volume: 256.125
  Hydrophobic surface: 364.481  Hydrophilic surface: 132.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02336341
NCID-ZINC01708527