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PUBCHEM-ZINC00729713

 MMsINC code: MMs02733799
Type: Neutral
Formula: C23H24O7
SMILES:   O1C2C(OC(OC2)(C)C)C(OC(=O)c2ccccc2)C1COC(=O)c1ccccc1
InChI:   InChI=1/C23H24O7/c1-23(2)27-14-18-20(30-23)19(29-22(25)16-11-7-4-8-12-16)17(28-18)13-26-21(24)15-9-5-3-6-10-15/h3-12,17-20H,13-14H2,1-2H3/t17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.438 g/mol  logS: -5.37866  SlogP: 2.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164671  Sterimol/B1: 2.066  Sterimol/B2: 4.20267  Sterimol/B3: 6.87739
  Sterimol/B4: 10.0303  Sterimol/L: 16.244 
 
 Surface and Volume Properties
  Accessible surface: 684.669  Positive charged surface: 419.829  Negative charged surface: 264.841  Volume: 385.5
  Hydrophobic surface: 566.552  Hydrophilic surface: 118.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.