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NCID-ZINC03869399

 MMsINC code: MMs02381183
Type: Ionized
Formula: C14H17N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H17N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-18H,5H2,1-2H3/q-1/t11-,12+,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -2.28254  SlogP: 0.79834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763433  Sterimol/B1: 3.28698  Sterimol/B2: 3.78176  Sterimol/B3: 4.00819
  Sterimol/B4: 5.148  Sterimol/L: 14.2446 
 
 Surface and Volume Properties
  Accessible surface: 482.866  Positive charged surface: 303.911  Negative charged surface: 178.955  Volume: 255.125
  Hydrophobic surface: 349.015  Hydrophilic surface: 133.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02381182
NCID-ZINC03869399