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SIAL-ZINC02522606

 MMsINC code: MMs03914363
Type: Neutral
Formula: C9H14N2O5
SMILES:   OC(=O)C(NC(=O)C1NCCC1)CC(O)=O
InChI:   InChI=1/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(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)=30.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: 0.04397  SlogP: -1.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696843  Sterimol/B1: 2.97469  Sterimol/B2: 3.03031  Sterimol/B3: 4.27957
  Sterimol/B4: 5.37972  Sterimol/L: 11.8189 
 
 Surface and Volume Properties
  Accessible surface: 424.206  Positive charged surface: 292.461  Negative charged surface: 131.745  Volume: 200.25
  Hydrophobic surface: 194.455  Hydrophilic surface: 229.751
 
 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


MMs03914364
SIAL-ZINC02522606