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PUBCHEM-ZINC05412834

 MMsINC code: MMs03261025
Type: Neutral
Formula: C14H20O6
SMILES:   O1C(C)C(OC(=O)\C=C\C)\C=C\C(O)C(O)CCC1=O
InChI:   InChI=1/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -1.89399  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105681  Sterimol/B1: 3.12339  Sterimol/B2: 3.42409  Sterimol/B3: 3.80833
  Sterimol/B4: 6.85051  Sterimol/L: 14.9818 
 
 Surface and Volume Properties
  Accessible surface: 510.214  Positive charged surface: 335.958  Negative charged surface: 174.256  Volume: 267.875
  Hydrophobic surface: 323.2  Hydrophilic surface: 187.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.