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NCID-ZINC01702771

 MMsINC code: MMs02332009
Type: Neutral
Formula: C14H18O5
SMILES:   O(C)c1c(C)c(C)c(OC)cc1C(=O)CCC(O)=O
InChI:   InChI=1/C14H18O5/c1-8-9(2)14(19-4)10(7-12(8)18-3)11(15)5-6-13(16)17/h7H,5-6H2,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.293 g/mol  logS: -1.87117  SlogP: 2.36814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387947  Sterimol/B1: 2.58793  Sterimol/B2: 2.85166  Sterimol/B3: 4.98158
  Sterimol/B4: 7.08956  Sterimol/L: 14.4445 
 
 Surface and Volume Properties
  Accessible surface: 496.134  Positive charged surface: 368.547  Negative charged surface: 127.588  Volume: 258.5
  Hydrophobic surface: 367.785  Hydrophilic surface: 128.349
 
 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


MMs02332010
NCID-ZINC01702771