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PUBCHEM-ZINC01529832

 MMsINC code: MMs02813080
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NC(C(O)=O)C)CCCCN
InChI:   InChI=1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 0.02696  SlogP: -0.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887188  Sterimol/B1: 2.19288  Sterimol/B2: 2.25299  Sterimol/B3: 4.85464
  Sterimol/B4: 7.27888  Sterimol/L: 13.6218 
 
 Surface and Volume Properties
  Accessible surface: 449.587  Positive charged surface: 316.373  Negative charged surface: 133.214  Volume: 208
  Hydrophobic surface: 181.19  Hydrophilic surface: 268.397
 
 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: no related molecules available.