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NCID-ZINC01703837

 MMsINC code: MMs02332791
Type: Neutral
Formula: C9H14N2O6
SMILES:   OC(=O)CCC(=O)NCCNC(=O)CC(O)=O
InChI:   InChI=1/C9H14N2O6/c12-6(1-2-8(14)15)10-3-4-11-7(13)5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=3.12073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: 0.42688  SlogP: -1.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125461  Sterimol/B1: 2.37491  Sterimol/B2: 2.37594  Sterimol/B3: 2.85068
  Sterimol/B4: 3.7697  Sterimol/L: 18.8385 
 
 Surface and Volume Properties
  Accessible surface: 481.514  Positive charged surface: 324.714  Negative charged surface: 156.8  Volume: 213.25
  Hydrophobic surface: 190.034  Hydrophilic surface: 291.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02332792
NCID-ZINC01703837