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ACROSORGANICS-ZINC02567986

 MMsINC code: MMs00014524
Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)C(NC(=O)CN)CCC(O)=O
InChI:   InChI=1/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.47016  SlogP: -1.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730851  Sterimol/B1: 2.68072  Sterimol/B2: 3.21304  Sterimol/B3: 4.71258
  Sterimol/B4: 4.9951  Sterimol/L: 12.2696 
 
 Surface and Volume Properties
  Accessible surface: 402.395  Positive charged surface: 265.718  Negative charged surface: 136.677  Volume: 175.125
  Hydrophobic surface: 114.055  Hydrophilic surface: 288.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00014525
ACROSORGANICS-ZINC02567986