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PUBCHEM-ZINC02697492

MMsINC code: MMs02911238

Type: Neutral
Formula: C12H16N2O5
SMILES:   Oc1cc(NC(=O)CC(NCCO)C(O)=O)ccc1
InChI:   InChI=1/C12H16N2O5/c15-5-4-13-10(12(18)19)7-11(17)14-8-2-1-3-9(16)6-8/h1-3,6,10,13,15-16H,4-5,7H2,(H,14,17)(H,18,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.66718  SlogP: -0.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378288  Sterimol/B1: 2.85599  Sterimol/B2: 3.1042  Sterimol/B3: 3.55197
  Sterimol/B4: 6.81079  Sterimol/L: 14.0478 
 
 Surface and Volume Properties
  Accessible surface: 501.869  Positive charged surface: 346.51  Negative charged surface: 155.359  Volume: 243.625
  Hydrophobic surface: 275.894  Hydrophilic surface: 225.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.