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ENAMINE-ZINC06928722

 MMsINC code: MMs01712524
Type: Neutral
Formula: C24H21NO6
SMILES:   o1c2cc(NC(=O)C(OC(=O)c3ccc(cc3)CO)C)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C24H21NO6/c1-14(30-24(28)16-9-7-15(13-26)8-10-16)23(27)25-19-12-21-18(11-22(19)29-2)17-5-3-4-6-20(17)31-21/h3-12,14,26H,13H2,1-2H3,(H,25,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=117.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -7.20366  SlogP: 4.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180958  Sterimol/B1: 2.49288  Sterimol/B2: 3.22637  Sterimol/B3: 3.75134
  Sterimol/B4: 9.21324  Sterimol/L: 21.0457 
 
 Surface and Volume Properties
  Accessible surface: 725.733  Positive charged surface: 449.375  Negative charged surface: 263.077  Volume: 389.125
  Hydrophobic surface: 558.028  Hydrophilic surface: 167.705
 
 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.