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NCID-ZINC04964177

 MMsINC code: MMs02420840
Type: Neutral
Formula: C6H10N2O4
SMILES:   OC(=O)C1NCCNC1C(O)=O
InChI:   InChI=1/C6H10N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=58.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.73506  SlogP: -1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125385  Sterimol/B1: 2.59917  Sterimol/B2: 3.1626  Sterimol/B3: 3.25185
  Sterimol/B4: 4.67329  Sterimol/L: 9.25673 
 
 Surface and Volume Properties
  Accessible surface: 335.322  Positive charged surface: 241.432  Negative charged surface: 93.8902  Volume: 147.5
  Hydrophobic surface: 121.943  Hydrophilic surface: 213.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02420841
NCID-ZINC04964177