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PUBCHEM-ZINC06521153

 MMsINC code: MMs03779554
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C2(C(OC2)CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H14N2O5/c1-6-3-13(10(16)12-9(6)15)8-2-7-11(4-14,18-8)5-17-7/h3,7-8,14H,2,4-5H2,1H3,(H,12,15,16)/t7-,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -0.78693  SlogP: -0.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916371  Sterimol/B1: 2.39758  Sterimol/B2: 2.81337  Sterimol/B3: 3.3572
  Sterimol/B4: 6.77464  Sterimol/L: 11.9124 
 
 Surface and Volume Properties
  Accessible surface: 413.827  Positive charged surface: 228.685  Negative charged surface: 135.323  Volume: 216.75
  Hydrophobic surface: 205.006  Hydrophilic surface: 208.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.