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SIAL-ZINC04762433

 MMsINC code: MMs03924831
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)C(NC(=O)CCN)CO
InChI:   InChI=1/C6H12N2O4/c7-2-1-5(10)8-4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=15.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.87031  SlogP: -2.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902921  Sterimol/B1: 2.57494  Sterimol/B2: 3.25654  Sterimol/B3: 3.56732
  Sterimol/B4: 4.04475  Sterimol/L: 12.5355 
 
 Surface and Volume Properties
  Accessible surface: 375.164  Positive charged surface: 278.117  Negative charged surface: 97.0465  Volume: 157.25
  Hydrophobic surface: 134.58  Hydrophilic surface: 240.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.