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NCID-ZINC01617798

 MMsINC code: MMs02266814
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(CNC(=O)CCC(N)C(O)=O)C
InChI:   InChI=1/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/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)=16.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.38647  SlogP: -0.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605975  Sterimol/B1: 2.25925  Sterimol/B2: 2.45593  Sterimol/B3: 4.36023
  Sterimol/B4: 4.45549  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 461.564  Positive charged surface: 303.583  Negative charged surface: 157.981  Volume: 211.5
  Hydrophobic surface: 161.78  Hydrophilic surface: 299.784
 
 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


MMs02266815
NCID-ZINC01617798