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PUBCHEM-ZINC03652011

 MMsINC code: MMs03034331
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(NC(=O)CC(N)CC(O)=O)CC
InChI:   InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)3-5(10)4-8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.26103  SlogP: -0.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543369  Sterimol/B1: 2.38835  Sterimol/B2: 2.84897  Sterimol/B3: 3.11459
  Sterimol/B4: 6.22374  Sterimol/L: 14.9236 
 
 Surface and Volume Properties
  Accessible surface: 441.976  Positive charged surface: 302.719  Negative charged surface: 139.258  Volume: 210.125
  Hydrophobic surface: 170.018  Hydrophilic surface: 271.958
 
 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


MMs03034332
PUBCHEM-ZINC03652011