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ENAMINE-ZINC04220926

 MMsINC code: MMs01536455
Type: Neutral
Formula: C24H23NO5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccc(cc1)-c1ccc(O)cc1)C
InChI:   InChI=1/C24H23NO5/c1-16(23(27)25-15-17-3-13-22(29-2)14-4-17)30-24(28)20-7-5-18(6-8-20)19-9-11-21(26)12-10-19/h3-14,16,26H,15H2,1-2H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.1491  SlogP: 4.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024569  Sterimol/B1: 2.25003  Sterimol/B2: 3.00537  Sterimol/B3: 5.5275
  Sterimol/B4: 6.05444  Sterimol/L: 25.3488 
 
 Surface and Volume Properties
  Accessible surface: 731.796  Positive charged surface: 427.952  Negative charged surface: 293.486  Volume: 388.875
  Hydrophobic surface: 569.563  Hydrophilic surface: 162.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.