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PUBCHEM-ZINC03650149

 MMsINC code: MMs03033737
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(NC(CC)C(O)=O)CCC(=O)N
InChI:   InChI=1/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -0.24039  SlogP: -0.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174868  Sterimol/B1: 2.24543  Sterimol/B2: 4.83356  Sterimol/B3: 4.86831
  Sterimol/B4: 5.00511  Sterimol/L: 12.3276 
 
 Surface and Volume Properties
  Accessible surface: 437.215  Positive charged surface: 298.638  Negative charged surface: 138.577  Volume: 210.25
  Hydrophobic surface: 148.815  Hydrophilic surface: 288.4
 
 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


MMs03033738
PUBCHEM-ZINC03650149