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PUBCHEM-ZINC04831210

 MMsINC code: MMs03177027
Type: Neutral
Formula: C14H20O5
SMILES:   O1C2C(C3C(CC2O)C(O)C=CC13)C(OC(C)C)=O
InChI:   InChI=1/C14H20O5/c1-6(2)18-14(17)12-11-7-5-9(16)13(12)19-10(11)4-3-8(7)15/h3-4,6-13,15-16H,5H2,1-2H3/t7-,8+,9+,10-,11+,12+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -1.45394  SlogP: 0.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290123  Sterimol/B1: 3.50715  Sterimol/B2: 3.76391  Sterimol/B3: 4.87979
  Sterimol/B4: 5.41565  Sterimol/L: 12.4511 
 
 Surface and Volume Properties
  Accessible surface: 455.535  Positive charged surface: 327.984  Negative charged surface: 127.551  Volume: 244.875
  Hydrophobic surface: 255.91  Hydrophilic surface: 199.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.