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NCID-ZINC01654656

 MMsINC code: MMs02293327
Type: Neutral
Formula: C23H25NO8
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N2C(CCC2=O)C(=O)c2c1cc(OC)c(OC)c2O
InChI:   InChI=1/C23H25NO8/c1-28-14-8-11(9-15(29-2)22(14)31-4)19-12-10-16(30-3)23(32-5)21(27)18(12)20(26)13-6-7-17(25)24(13)19/h8-10,13,19,27H,6-7H2,1-5H3/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.452 g/mol  logS: -3.76915  SlogP: 2.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346466  Sterimol/B1: 2.6454  Sterimol/B2: 5.11547  Sterimol/B3: 8.08643
  Sterimol/B4: 8.27256  Sterimol/L: 14.9648 
 
 Surface and Volume Properties
  Accessible surface: 678.864  Positive charged surface: 547.376  Negative charged surface: 131.488  Volume: 402.125
  Hydrophobic surface: 545.967  Hydrophilic surface: 132.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.