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CHEMDIV-ZINC03634585

 MMsINC code: MMs00912482
Type: Neutral
Formula: C19H20N2O5
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NCC(O)=O
InChI:   InChI=1/C19H20N2O5/c1-26-15-9-7-13(8-10-15)11-16(19(25)20-12-17(22)23)21-18(24)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -3.57917  SlogP: 1.23707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110963  Sterimol/B1: 2.27376  Sterimol/B2: 3.14116  Sterimol/B3: 4.40753
  Sterimol/B4: 11.8382  Sterimol/L: 15.7495 
 
 Surface and Volume Properties
  Accessible surface: 627.408  Positive charged surface: 382.801  Negative charged surface: 244.607  Volume: 333.25
  Hydrophobic surface: 447.347  Hydrophilic surface: 180.061
 
 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


MMs00912483
CHEMDIV-ZINC03634585