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PUBCHEM-ZINC02140918

 MMsINC code: MMs02875982
Type: Neutral
Formula: C12H16O5
SMILES:   O(C)c1c(OC)c(OC)ccc1CCC(O)=O
InChI:   InChI=1/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -1.44881  SlogP: 1.72957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144361  Sterimol/B1: 2.55676  Sterimol/B2: 3.49587  Sterimol/B3: 3.60372
  Sterimol/B4: 6.45225  Sterimol/L: 14.0797 
 
 Surface and Volume Properties
  Accessible surface: 472.409  Positive charged surface: 367.684  Negative charged surface: 104.725  Volume: 230.625
  Hydrophobic surface: 359.598  Hydrophilic surface: 112.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02875983
PUBCHEM-ZINC02140918