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NCID-ZINC01667881

 MMsINC code: MMs02304019
Type: Neutral
Formula: C21H20O6
SMILES:   O1C2Oc3c(ccc(OC4OCCCC4)c3)C(=O)C12c1ccc(OC)cc1
InChI:   InChI=1/C21H20O6/c1-23-14-7-5-13(6-8-14)21-19(22)16-10-9-15(12-17(16)26-20(21)27-21)25-18-4-2-3-11-24-18/h5-10,12,18,20H,2-4,11H2,1H3/t18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.385 g/mol  logS: -4.7074  SlogP: 3.739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759069  Sterimol/B1: 2.13677  Sterimol/B2: 3.90236  Sterimol/B3: 3.95355
  Sterimol/B4: 7.84718  Sterimol/L: 18.1568 
 
 Surface and Volume Properties
  Accessible surface: 623.008  Positive charged surface: 408.812  Negative charged surface: 214.196  Volume: 339.25
  Hydrophobic surface: 533.255  Hydrophilic surface: 89.753
 
 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.