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NCID-ZINC05600603

 MMsINC code: MMs02479064
Type: Neutral
Formula: C11H20N2O7
SMILES:   O1C(=O)C(NCC1C(O)C(O)C(O)CO)CCC(=O)N
InChI:   InChI=1/C11H20N2O7/c12-8(16)2-1-5-11(19)20-7(3-13-5)10(18)9(17)6(15)4-14/h5-7,9-10,13-15,17-18H,1-4H2,(H2,12,16)/t5-,6+,7+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=100.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.288 g/mol  logS: 0.53342  SlogP: -3.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945652  Sterimol/B1: 2.82726  Sterimol/B2: 3.10144  Sterimol/B3: 5.08437
  Sterimol/B4: 5.59683  Sterimol/L: 16.1885 
 
 Surface and Volume Properties
  Accessible surface: 510.423  Positive charged surface: 360.835  Negative charged surface: 149.588  Volume: 254.375
  Hydrophobic surface: 179.021  Hydrophilic surface: 331.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.