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SIAL-ZINC00621861

 MMsINC code: MMs03913112
Type: Neutral
Formula: C21H20O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1ccc(O)cc1
InChI:   InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -3.30976  SlogP: 0.1871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515343  Sterimol/B1: 3.82632  Sterimol/B2: 3.99919  Sterimol/B3: 4.29517
  Sterimol/B4: 5.08831  Sterimol/L: 19.504 
 
 Surface and Volume Properties
  Accessible surface: 654.035  Positive charged surface: 420.405  Negative charged surface: 233.629  Volume: 361
  Hydrophobic surface: 392.943  Hydrophilic surface: 261.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.