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ENAMINE-ZINC03399357

 MMsINC code: MMs01419097
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H24N2O5/c1-14(2)18(23-21(27)28-13-16-6-4-3-5-7-16)19(24)22-12-15-8-10-17(11-9-15)20(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.24845  SlogP: 3.4848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445331  Sterimol/B1: 2.56526  Sterimol/B2: 2.85171  Sterimol/B3: 4.8214
  Sterimol/B4: 7.6823  Sterimol/L: 22.2245 
 
 Surface and Volume Properties
  Accessible surface: 693.561  Positive charged surface: 420.283  Negative charged surface: 273.278  Volume: 370.125
  Hydrophobic surface: 474.363  Hydrophilic surface: 219.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01419098
ENAMINE-ZINC03399357