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PUBCHEM-ZINC05161752

 MMsINC code: MMs03217210
Type: Neutral
Formula: C15H12N2O5
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3N)c(NCO)cc1
InChI:   InChI=1/C15H12N2O5/c16-6-1-3-8(19)12-10(6)14(21)11-7(17-5-18)2-4-9(20)13(11)15(12)22/h1-4,17-20H,5,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -2.1814  SlogP: 0.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014403  Sterimol/B1: 2.4717  Sterimol/B2: 2.68311  Sterimol/B3: 3.54077
  Sterimol/B4: 7.19339  Sterimol/L: 13.8947 
 
 Surface and Volume Properties
  Accessible surface: 474.6  Positive charged surface: 322.495  Negative charged surface: 152.105  Volume: 255.25
  Hydrophobic surface: 221.272  Hydrophilic surface: 253.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.