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PUBCHEM-ZINC02895616

 MMsINC code: MMs02955705
Type: Neutral
Formula: C11H14N2O4
SMILES:   Oc1cc(O)ccc1C(NNC(OCC)=O)=C
InChI:   InChI=1/C11H14N2O4/c1-3-17-11(16)13-12-7(2)9-5-4-8(14)6-10(9)15/h4-6,12,14-15H,2-3H2,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -1.47021  SlogP: 1.3192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782384  Sterimol/B1: 2.05734  Sterimol/B2: 2.86446  Sterimol/B3: 4.38787
  Sterimol/B4: 6.90641  Sterimol/L: 13.9381 
 
 Surface and Volume Properties
  Accessible surface: 483.25  Positive charged surface: 309.047  Negative charged surface: 174.203  Volume: 220.625
  Hydrophobic surface: 259.576  Hydrophilic surface: 223.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.