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NCID-ZINC05848624

 MMsINC code: MMs02507276
Type: Neutral
Formula: C21H18O8
SMILES:   O1C23C(OC4OC=C(C(C24)C=C3)C(OC)=O)\C(=C/c2cc(OC)c(O)cc2)\C1=
O
InChI:   InChI=1/C21H18O8/c1-25-15-8-10(3-4-14(15)22)7-12-17-21(29-19(12)24)6-5-11-13(18(23)26-2)9-27-20(28-17)16(11)21/h3-9,11,16-17,20,22H,1-2H3/b12-7+/t11-,16+,17+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -3.639  SlogP: 1.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183657  Sterimol/B1: 2.13981  Sterimol/B2: 4.8123  Sterimol/B3: 6.33848
  Sterimol/B4: 6.9697  Sterimol/L: 16.5723 
 
 Surface and Volume Properties
  Accessible surface: 616.349  Positive charged surface: 400.433  Negative charged surface: 215.916  Volume: 342.625
  Hydrophobic surface: 415.244  Hydrophilic surface: 201.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.