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NCID-ZINC01583283

 MMsINC code: MMs02240159
Type: Neutral
Formula: C13H16O5
SMILES:   O(C)c1ccc(C(=O)CC(C(O)=O)C)c(O)c1C
InChI:   InChI=1/C13H16O5/c1-7(13(16)17)6-10(14)9-4-5-11(18-3)8(2)12(9)15/h4-5,7,15H,6H2,1-3H3,(H,16,17)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.50014  SlogP: 2.00272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334624  Sterimol/B1: 2.29787  Sterimol/B2: 2.4713  Sterimol/B3: 3.53351
  Sterimol/B4: 6.1442  Sterimol/L: 15.0296 
 
 Surface and Volume Properties
  Accessible surface: 473.167  Positive charged surface: 330.473  Negative charged surface: 142.694  Volume: 236.875
  Hydrophobic surface: 307.292  Hydrophilic surface: 165.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02240160
NCID-ZINC01583283