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PUBCHEM-ZINC03824390

 MMsINC code: MMs03077296
Type: Neutral
Formula: C8H11NO4
SMILES:   OC(=O)C1(N)C2C(CC1)C2C(O)=O
InChI:   InChI=1/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: 0.11606  SlogP: -0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215366  Sterimol/B1: 2.42914  Sterimol/B2: 3.42904  Sterimol/B3: 3.54496
  Sterimol/B4: 5.24508  Sterimol/L: 11.2421 
 
 Surface and Volume Properties
  Accessible surface: 360.485  Positive charged surface: 232.443  Negative charged surface: 128.043  Volume: 162.375
  Hydrophobic surface: 134.644  Hydrophilic surface: 225.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03077297
PUBCHEM-ZINC03824390