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NCID-ZINC05063191

 MMsINC code: MMs02434948
Type: Neutral
Formula: C12H18N2O5
SMILES:   OC(C(O)C(=O)NNCc1ccccc1)C(O)CO
InChI:   InChI=1/C12H18N2O5/c15-7-9(16)10(17)11(18)12(19)14-13-6-8-4-2-1-3-5-8/h1-5,9-11,13,15-18H,6-7H2,(H,14,19)/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=106.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -0.41814  SlogP: -1.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564814  Sterimol/B1: 2.7506  Sterimol/B2: 3.28228  Sterimol/B3: 3.84204
  Sterimol/B4: 4.39027  Sterimol/L: 16.8837 
 
 Surface and Volume Properties
  Accessible surface: 512.463  Positive charged surface: 322.308  Negative charged surface: 190.155  Volume: 250.125
  Hydrophobic surface: 301.194  Hydrophilic surface: 211.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.