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NCID-ZINC05015081

 MMsINC code: MMs02428627
Type: Neutral
Formula: C19H22O7
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(C)C(O)C3OC13)C2O)C)C(C)C
InChI:   InChI=1/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -2.70895  SlogP: 0.4503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127493  Sterimol/B1: 2.42734  Sterimol/B2: 3.90978  Sterimol/B3: 5.16174
  Sterimol/B4: 6.11492  Sterimol/L: 13.8015 
 
 Surface and Volume Properties
  Accessible surface: 518.531  Positive charged surface: 325.623  Negative charged surface: 192.909  Volume: 312
  Hydrophobic surface: 273.218  Hydrophilic surface: 245.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.