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ENAMINE-ZINC03379465

 MMsINC code: MMs01405947
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(CC)c1ncccc1C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O
InChI:   InChI=1/C23H22N2O5/c1-3-29-22-19(13-8-14-24-22)23(27)30-20(16-9-5-4-6-10-16)21(26)25-17-11-7-12-18(15-17)28-2/h4-15,20H,3H2,1-2H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.01203  SlogP: 4.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968069  Sterimol/B1: 2.33731  Sterimol/B2: 5.4455  Sterimol/B3: 6.00507
  Sterimol/B4: 7.51435  Sterimol/L: 19.7228 
 
 Surface and Volume Properties
  Accessible surface: 717.096  Positive charged surface: 482.929  Negative charged surface: 234.167  Volume: 387.75
  Hydrophobic surface: 616.611  Hydrophilic surface: 100.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.