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PUBCHEM-ZINC03870103

 MMsINC code: MMs03079240
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)CCCN
InChI:   InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.51514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.38647  SlogP: -0.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589921  Sterimol/B1: 2.81296  Sterimol/B2: 3.20197  Sterimol/B3: 3.95973
  Sterimol/B4: 6.5668  Sterimol/L: 14.1654 
 
 Surface and Volume Properties
  Accessible surface: 467.159  Positive charged surface: 324.611  Negative charged surface: 142.548  Volume: 211.375
  Hydrophobic surface: 178.875  Hydrophilic surface: 288.284
 
 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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Ions/Tautomers related molecules


MMs03079241
PUBCHEM-ZINC03870103