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PUBCHEM-ZINC06184838

 MMsINC code: MMs03585829
Type: Tautomer
Formula: C10H18N2O4
SMILES:   OC(=O)CCC(N)CCC(=N)CCC(O)=O
InChI:   InChI=1/C10H18N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)/b12-8-/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.05118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.264 g/mol  logS: 0.26309  SlogP: 0.84327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317481  Sterimol/B1: 2.89128  Sterimol/B2: 3.02992  Sterimol/B3: 3.16257
  Sterimol/B4: 3.89295  Sterimol/L: 17.7792 
 
 Surface and Volume Properties
  Accessible surface: 473.782  Positive charged surface: 328.86  Negative charged surface: 144.922  Volume: 220.375
  Hydrophobic surface: 194.402  Hydrophilic surface: 279.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs03585828
PUBCHEM-ZINC06184838