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NCID-ZINC03589247

 MMsINC code: MMs02380577
Type: Neutral
Formula: C21H24O7
SMILES:   O1CC(Cc2cc(OC)c(OC)cc2)C(O)(Cc2cc(OC)c(O)cc2)C1=O
InChI:   InChI=1/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -3.46927  SlogP: 2.10724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054685  Sterimol/B1: 3.08809  Sterimol/B2: 3.1509  Sterimol/B3: 4.64338
  Sterimol/B4: 7.32169  Sterimol/L: 18.7255 
 
 Surface and Volume Properties
  Accessible surface: 640.327  Positive charged surface: 476.187  Negative charged surface: 164.141  Volume: 361.25
  Hydrophobic surface: 496.792  Hydrophilic surface: 143.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.