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ENAMINE-ZINC04988278

 MMsINC code: MMs01572926
Type: Neutral
Formula: C23H23NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O
InChI:   InChI=1/C23H23NO5/c1-15-22(19-6-2-3-7-20(19)24-15)21(25)14-29-23(26)16-8-10-17(11-9-16)28-13-18-5-4-12-27-18/h2-3,6-11,18,24H,4-5,12-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -5.21455  SlogP: 4.07382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473318  Sterimol/B1: 2.18439  Sterimol/B2: 2.23954  Sterimol/B3: 6.33727
  Sterimol/B4: 7.90773  Sterimol/L: 21.9177 
 
 Surface and Volume Properties
  Accessible surface: 708.146  Positive charged surface: 442.187  Negative charged surface: 261.139  Volume: 377.25
  Hydrophobic surface: 594.096  Hydrophilic surface: 114.05
 
 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.