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MAYBRIDGE-ZINC02564736

 MMsINC code: MMs02159758
Type: Neutral
Formula: C18H24N2O7
SMILES:   O(Cc1ccc(cc1)CC(O)=O)C(=O)C(NC(OC(C)(C)C)=O)CC(=O)N
InChI:   InChI=1/C18H24N2O7/c1-18(2,3)27-17(25)20-13(9-14(19)21)16(24)26-10-12-6-4-11(5-7-12)8-15(22)23/h4-7,13H,8-10H2,1-3H3,(H2,19,21)(H,20,25)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.397 g/mol  logS: -3.18898  SlogP: 1.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451575  Sterimol/B1: 2.30409  Sterimol/B2: 3.43431  Sterimol/B3: 3.6439
  Sterimol/B4: 9.48275  Sterimol/L: 20.0697 
 
 Surface and Volume Properties
  Accessible surface: 684.162  Positive charged surface: 451.339  Negative charged surface: 232.823  Volume: 353
  Hydrophobic surface: 368.858  Hydrophilic surface: 315.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02159759
MAYBRIDGE-ZINC02564736