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PUBCHEM-ZINC06488834

 MMsINC code: MMs03763610
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(CO)C(C)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O5/c1-5-6(4-13)17-9(8(5)15)12-3-2-7(14)11-10(12)16/h2-3,5-6,8-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.47773  SlogP: -1.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101897  Sterimol/B1: 2.29391  Sterimol/B2: 2.89696  Sterimol/B3: 3.66663
  Sterimol/B4: 6.70872  Sterimol/L: 12.3457 
 
 Surface and Volume Properties
  Accessible surface: 424.197  Positive charged surface: 272.996  Negative charged surface: 151.201  Volume: 211.625
  Hydrophobic surface: 192.66  Hydrophilic surface: 231.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.