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NCID-ZINC05372309

 MMsINC code: MMs02456379
Type: Neutral
Formula: C21H20O7
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)CC)c1O
InChI:   InChI=1/C21H20O7/c1-3-21(27)7-10-13(11(22)8-21)19(25)16-15(18(10)24)17(23)9-5-4-6-12(28-2)14(9)20(16)26/h4-6,11,22,24-25,27H,3,7-8H2,1-2H3/t11-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.384 g/mol  logS: -3.69458  SlogP: 2.09797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260203  Sterimol/B1: 2.9412  Sterimol/B2: 3.52337  Sterimol/B3: 3.57493
  Sterimol/B4: 6.78122  Sterimol/L: 16.849 
 
 Surface and Volume Properties
  Accessible surface: 582.622  Positive charged surface: 414.863  Negative charged surface: 167.758  Volume: 339.375
  Hydrophobic surface: 370.482  Hydrophilic surface: 212.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.