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IBS-ZINC00630527

 MMsINC code: MMs01755878
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c(n[nH]c1C)-c1cc(CCC)c(OC)cc1O
InChI:   InChI=1/C21H24N2O5/c1-5-7-13-10-14(15(24)11-18(13)26-4)20-19(12(3)22-23-20)16-8-9-17(28-16)21(25)27-6-2/h8-11,24H,5-7H2,1-4H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -6.26452  SlogP: 4.48849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391865  Sterimol/B1: 2.23198  Sterimol/B2: 6.83148  Sterimol/B3: 6.95088
  Sterimol/B4: 8.33352  Sterimol/L: 12.5861 
 
 Surface and Volume Properties
  Accessible surface: 690.022  Positive charged surface: 486.725  Negative charged surface: 203.298  Volume: 371.375
  Hydrophobic surface: 485.357  Hydrophilic surface: 204.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.