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OTAVA-ZINC05610152

MMsINC code: MMs02604728

Type: Neutral
Formula: C13H12N2O5
SMILES:   OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1NCCO
InChI:   InChI=1/C13H12N2O5/c16-4-3-14-11-8-5-7(12(17)18)1-2-10(8)15-6-9(11)13(19)20/h1-2,5-6,16H,3-4H2,(H,14,15)(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -1.50614  SlogP: 1.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362639  Sterimol/B1: 2.66627  Sterimol/B2: 2.67903  Sterimol/B3: 4.26204
  Sterimol/B4: 5.91936  Sterimol/L: 12.997 
 
 Surface and Volume Properties
  Accessible surface: 470.655  Positive charged surface: 316.309  Negative charged surface: 149.396  Volume: 239.25
  Hydrophobic surface: 207.777  Hydrophilic surface: 262.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02604729
OTAVA-ZINC05610152