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PUBCHEM-ZINC02036232

 MMsINC code: MMs02861257
Type: Ionized
Formula: C8H11NO6-2
SMILES:   O(CC)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H13NO6/c1-2-15-8(14)9-5(7(12)13)3-4-6(10)11/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)/p-2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: -0.76341  SlogP: -2.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089919  Sterimol/B1: 2.56797  Sterimol/B2: 3.89483  Sterimol/B3: 5.03575
  Sterimol/B4: 5.17642  Sterimol/L: 12.4147 
 
 Surface and Volume Properties
  Accessible surface: 423.068  Positive charged surface: 233.688  Negative charged surface: 189.381  Volume: 187
  Hydrophobic surface: 170.004  Hydrophilic surface: 253.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02861256
PUBCHEM-ZINC02036232