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ENAMINE-ZINC03470035

 MMsINC code: MMs01460969
Type: Neutral
Formula: C23H23NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OC(C(=O)c2ccc(cc2)C)C)=O)c1C
InChI:   InChI=1/C23H23NO5/c1-14-8-10-18(11-9-14)22(25)17(4)28-23(26)19-6-5-7-20(12-19)27-13-21-15(2)24-29-16(21)3/h5-12,17H,13H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=106.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -5.7584  SlogP: 4.87346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580816  Sterimol/B1: 3.17606  Sterimol/B2: 4.25585  Sterimol/B3: 4.53771
  Sterimol/B4: 5.9867  Sterimol/L: 21.3836 
 
 Surface and Volume Properties
  Accessible surface: 713.266  Positive charged surface: 387.814  Negative charged surface: 325.452  Volume: 381.5
  Hydrophobic surface: 595.868  Hydrophilic surface: 117.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.