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PUBCHEM-ZINC06175837

 MMsINC code: MMs03581945
Type: Neutral
Formula: C22H25NO7
SMILES:   O1C(C(N(C(=O)C(OC)C2O\C(\C=CC2=O)=C/CCCO)C1=O)C)c1ccccc1
InChI:   InChI=1/C22H25NO7/c1-14-18(15-8-4-3-5-9-15)30-22(27)23(14)21(26)20(28-2)19-17(25)12-11-16(29-19)10-6-7-13-24/h3-5,8-12,14,18-20,24H,6-7,13H2,1-2H3/b16-10+/t14-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.96723  SlogP: 2.386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616017  Sterimol/B1: 2.27232  Sterimol/B2: 5.12704  Sterimol/B3: 5.59342
  Sterimol/B4: 6.83744  Sterimol/L: 18.5148 
 
 Surface and Volume Properties
  Accessible surface: 683.596  Positive charged surface: 445.551  Negative charged surface: 238.045  Volume: 387.375
  Hydrophobic surface: 504.582  Hydrophilic surface: 179.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.