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NCID-ZINC04098029

 MMsINC code: MMs02382666
Type: Neutral
Formula: C20H22O7
SMILES:   O1C/2=CC(=O)C1(CC(OC(=O)\C(=C/C)\C)C1C(OC(=O)C1=C)\C=C\2/CO)
C
InChI:   InChI=1/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=130.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -3.72471  SlogP: 1.5265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.388706  Sterimol/B1: 4.62121  Sterimol/B2: 5.23672  Sterimol/B3: 5.39552
  Sterimol/B4: 5.94813  Sterimol/L: 14.9277 
 
 Surface and Volume Properties
  Accessible surface: 574.583  Positive charged surface: 344.903  Negative charged surface: 229.68  Volume: 338.5
  Hydrophobic surface: 333.821  Hydrophilic surface: 240.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.