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IBS-ZINC04082471

 MMsINC code: MMs01878819
Type: Neutral
Formula: C19H25NO9
SMILES:   O1C(COC(=O)C2N(CCC2)C(OCc2ccccc2)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C19H25NO9/c21-14-13(29-18(25)16(23)15(14)22)10-27-17(24)12-7-4-8-20(12)19(26)28-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,18,21-23,25H,4,7-10H2/t12-,13+,14+,15-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.407 g/mol  logS: -1.82444  SlogP: -0.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328512  Sterimol/B1: 3.19852  Sterimol/B2: 3.78259  Sterimol/B3: 4.00001
  Sterimol/B4: 7.10307  Sterimol/L: 20.8879 
 
 Surface and Volume Properties
  Accessible surface: 708.834  Positive charged surface: 488.945  Negative charged surface: 219.889  Volume: 364.625
  Hydrophobic surface: 469.569  Hydrophilic surface: 239.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.