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PUBCHEM-ZINC06229766

 MMsINC code: MMs03624704
Type: Neutral
Formula: C17H25N3O7
SMILES:   O1CCN(NC(=O)C(NC(=O)c2cc(OC)c(OC)c(OC)c2)CO)CC1
InChI:   InChI=1/C17H25N3O7/c1-24-13-8-11(9-14(25-2)15(13)26-3)16(22)18-12(10-21)17(23)19-20-4-6-27-7-5-20/h8-9,12,21H,4-7,10H2,1-3H3,(H,18,22)(H,19,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -1.71653  SlogP: -0.8335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653014  Sterimol/B1: 1.969  Sterimol/B2: 3.24972  Sterimol/B3: 5.71406
  Sterimol/B4: 8.85799  Sterimol/L: 18.3643 
 
 Surface and Volume Properties
  Accessible surface: 673.182  Positive charged surface: 562.799  Negative charged surface: 110.384  Volume: 352
  Hydrophobic surface: 527.461  Hydrophilic surface: 145.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.