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AURORAFEINCHEMIE-ZINC04029513

 MMsINC code: MMs00463480
Type: Neutral
Formula: C23H34O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OCCCC)cc1)(C)C
InChI:   InChI=1/C23H34O7/c1-6-7-12-24-16-10-8-15(9-11-16)13-25-19-18(17-14-26-22(2,3)28-17)27-21-20(19)29-23(4,5)30-21/h8-11,17-21H,6-7,12-14H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.518 g/mol  logS: -5.05687  SlogP: 4.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550509  Sterimol/B1: 3.28489  Sterimol/B2: 4.88477  Sterimol/B3: 5.40676
  Sterimol/B4: 8.41181  Sterimol/L: 19.9726 
 
 Surface and Volume Properties
  Accessible surface: 737.428  Positive charged surface: 531.349  Negative charged surface: 206.079  Volume: 418
  Hydrophobic surface: 579.071  Hydrophilic surface: 158.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.