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PUBCHEM-ZINC04102322

 MMsINC code: MMs03091814
Type: Neutral
Formula: C15H20O7
SMILES:   O1CC2(C3(O)C4(CC(OC(C4)C2(O)C)=O)C(CC3O)C)C1=O
InChI:   InChI=1/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9-,12+,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.318 g/mol  logS: -1.30621  SlogP: -0.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35098  Sterimol/B1: 2.8963  Sterimol/B2: 3.55644  Sterimol/B3: 5.10968
  Sterimol/B4: 6.19931  Sterimol/L: 11.28 
 
 Surface and Volume Properties
  Accessible surface: 431.476  Positive charged surface: 270.793  Negative charged surface: 150.225  Volume: 263.75
  Hydrophobic surface: 200.161  Hydrophilic surface: 231.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.