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NCID-ZINC04098751

 MMsINC code: MMs02382746
Type: Neutral
Formula: C21H18O7
SMILES:   O1CC2C(C(c3c(C2)cc2OCOc2c3)c2cc(OC)c3OCOc3c2)C1=O
InChI:   InChI=1/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.368 g/mol  logS: -3.59664  SlogP: 2.62977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283528  Sterimol/B1: 2.49571  Sterimol/B2: 3.68402  Sterimol/B3: 7.08277
  Sterimol/B4: 7.26265  Sterimol/L: 14.7522 
 
 Surface and Volume Properties
  Accessible surface: 559.618  Positive charged surface: 411.776  Negative charged surface: 147.841  Volume: 330.875
  Hydrophobic surface: 383.948  Hydrophilic surface: 175.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.