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PUBCHEM-ZINC04096880

 MMsINC code: MMs03090159
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+/m1/s1

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Potential Energy
Epot(MMFF94)=64.7495 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: 0.0750176  Sterimol/B1: 3.45928  Sterimol/B2: 3.9155  Sterimol/B3: 4.36898
  Sterimol/B4: 4.86253  Sterimol/L: 14.5686 
 
 Surface and Volume Properties
  Accessible surface: 489.453  Positive charged surface: 305.865  Negative charged surface: 183.588  Volume: 256.875
  Hydrophobic surface: 345.177  Hydrophilic surface: 144.276
 
 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:


MMs03090158
PUBCHEM-ZINC04096880