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PUBCHEM-ZINC05498849

 MMsINC code: MMs03287602
Type: Neutral
Formula: C13H18N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(O)=O
InChI:   InChI=1/C13H18N2O5/c1-13(2,3)20-12(19)15-10(11(17)18)6-8-4-5-9(16)7-14-8/h4-5,7,10,16H,6H2,1-3H3,(H,15,19)(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -1.41566  SlogP: 1.16487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125396  Sterimol/B1: 2.13885  Sterimol/B2: 4.75921  Sterimol/B3: 4.77977
  Sterimol/B4: 7.57584  Sterimol/L: 12.5946 
 
 Surface and Volume Properties
  Accessible surface: 517.652  Positive charged surface: 320.124  Negative charged surface: 197.528  Volume: 261.25
  Hydrophobic surface: 264.012  Hydrophilic surface: 253.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs03287603
PUBCHEM-ZINC05498849