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PUBCHEM-ZINC02036136

 MMsINC code: MMs02861221
Type: Neutral
Formula: C8H14ClN3O4
SMILES:   ClCCNC(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C8H14ClN3O4/c9-3-4-11-8(16)12-5(7(14)15)1-2-6(10)13/h5H,1-4H2,(H2,10,13)(H,14,15)(H2,11,12,16)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.90342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.67 g/mol  logS: -0.7277  SlogP: -0.7569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605038  Sterimol/B1: 2.63981  Sterimol/B2: 3.32257  Sterimol/B3: 5.13444
  Sterimol/B4: 5.20646  Sterimol/L: 14.532 
 
 Surface and Volume Properties
  Accessible surface: 474.761  Positive charged surface: 288.751  Negative charged surface: 186.01  Volume: 211.625
  Hydrophobic surface: 148.717  Hydrophilic surface: 326.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02861222
PUBCHEM-ZINC02036136