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NCID-ZINC01568509

 MMsINC code: MMs02229361
Type: Neutral
Formula: C17H20O6
SMILES:   O1C2C(CC3(O)C(CC(OC(=O)C)C3=C)C3(OC3)C2)C(=C)C1=O
InChI:   InChI=1/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.341 g/mol  logS: -2.39946  SlogP: 0.8859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31053  Sterimol/B1: 2.74699  Sterimol/B2: 4.73952  Sterimol/B3: 5.65255
  Sterimol/B4: 6.41397  Sterimol/L: 12.4826 
 
 Surface and Volume Properties
  Accessible surface: 515.086  Positive charged surface: 290.888  Negative charged surface: 224.198  Volume: 292.5
  Hydrophobic surface: 308.689  Hydrophilic surface: 206.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.