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SIAL-ZINC04763081

 MMsINC code: MMs03924872
Type: Neutral
Formula: C8H14N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CC)CC(O)=O
InChI:   InChI=1/C8H14N2O5/c1-2-4(9)7(13)10-5(8(14)15)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: 0.14295  SlogP: -1.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838847  Sterimol/B1: 2.56853  Sterimol/B2: 3.572  Sterimol/B3: 4.35471
  Sterimol/B4: 5.183  Sterimol/L: 11.4786 
 
 Surface and Volume Properties
  Accessible surface: 418.894  Positive charged surface: 274.436  Negative charged surface: 144.458  Volume: 193.625
  Hydrophobic surface: 140.703  Hydrophilic surface: 278.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03924873
SIAL-ZINC04763081