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NCID-ZINC04403238

 MMsINC code: MMs02384651
Type: Neutral
Formula: C21H24O7
SMILES:   O1C(C(O)C2OC(OCC2O)c2ccccc2)C(O)COC1c1ccccc1
InChI:   InChI=1/C21H24O7/c22-15-11-25-20(13-7-3-1-4-8-13)27-18(15)17(24)19-16(23)12-26-21(28-19)14-9-5-2-6-10-14/h1-10,15-24H,11-12H2/t15-,16+,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -3.14842  SlogP: 1.4885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108591  Sterimol/B1: 3.65039  Sterimol/B2: 4.13742  Sterimol/B3: 4.95603
  Sterimol/B4: 6.45957  Sterimol/L: 17.8269 
 
 Surface and Volume Properties
  Accessible surface: 633.315  Positive charged surface: 420.13  Negative charged surface: 213.185  Volume: 355.75
  Hydrophobic surface: 522.831  Hydrophilic surface: 110.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.