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NCID-ZINC00895884

 MMsINC code: MMs02217949
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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Potential Energy
Epot(MMFF94)=58.5818 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: 0.0548037  Sterimol/B1: 3.12915  Sterimol/B2: 3.43277  Sterimol/B3: 3.85563
  Sterimol/B4: 4.91809  Sterimol/L: 14.6018 
 
 Surface and Volume Properties
  Accessible surface: 485.54  Positive charged surface: 307.057  Negative charged surface: 178.483  Volume: 256.125
  Hydrophobic surface: 349.826  Hydrophilic surface: 135.714
 
 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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Parent related molecule:


MMs02217948
NCID-ZINC00895884