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NCID-ZINC05031776

 MMsINC code: MMs02431031
Type: Neutral
Formula: C7H12N2O4
SMILES:   O1C(CC(O)CC1C(=O)N)C(=O)N
InChI:   InChI=1/C7H12N2O4/c8-6(11)4-1-3(10)2-5(13-4)7(9)12/h3-5,10H,1-2H2,(H2,8,11)(H2,9,12)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.64014  SlogP: -2.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197034  Sterimol/B1: 2.69621  Sterimol/B2: 3.40931  Sterimol/B3: 3.43088
  Sterimol/B4: 4.91696  Sterimol/L: 10.519 
 
 Surface and Volume Properties
  Accessible surface: 354.265  Positive charged surface: 240.507  Negative charged surface: 113.757  Volume: 162.625
  Hydrophobic surface: 98.1427  Hydrophilic surface: 256.1223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.