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PUBCHEM-ZINC05140992

MMsINC code: MMs03212680

Type: Neutral
Formula: C13H16N2O5
SMILES:   OC(=O)C(NC(=O)c1ccc(NC)cc1)CCC(O)=O
InChI:   InChI=1/C13H16N2O5/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -1.40284  SlogP: 0.7761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741338  Sterimol/B1: 2.58941  Sterimol/B2: 4.13428  Sterimol/B3: 4.14409
  Sterimol/B4: 6.1762  Sterimol/L: 14.7509 
 
 Surface and Volume Properties
  Accessible surface: 520.742  Positive charged surface: 331.142  Negative charged surface: 189.6  Volume: 255
  Hydrophobic surface: 279.901  Hydrophilic surface: 240.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03212681
PUBCHEM-ZINC05140992