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NCID-ZINC05410014

 MMsINC code: MMs02459825
Type: Neutral
Formula: C19H20O7
SMILES:   O1C/2=CC(=O)C1(CC(OC(=O)C(C)=C)C1C(OC(=O)C1=C)\C=C\2/CO)C
InChI:   InChI=1/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=115.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.362 g/mol  logS: -3.39431  SlogP: 1.1364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146435  Sterimol/B1: 3.41524  Sterimol/B2: 4.38687  Sterimol/B3: 5.05463
  Sterimol/B4: 6.4486  Sterimol/L: 15.0981 
 
 Surface and Volume Properties
  Accessible surface: 562.314  Positive charged surface: 322.376  Negative charged surface: 239.938  Volume: 324.25
  Hydrophobic surface: 290.061  Hydrophilic surface: 272.253
 
 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.