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NCID-ZINC04707088

 MMsINC code: MMs02395270
Type: Ionized
Formula: C13H17N2O5-
SMILES:   O1C(CO)C(O)C([O-])C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H17N2O5/c1-7(17)14-8-2-4-9(5-3-8)15-13-12(19)11(18)10(6-16)20-13/h2-5,10-13,15-16,18H,6H2,1H3,(H,14,17)/q-1/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=51.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.288 g/mol  logS: -1.0269  SlogP: -0.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465421  Sterimol/B1: 3.2112  Sterimol/B2: 3.25899  Sterimol/B3: 4.06541
  Sterimol/B4: 5.17833  Sterimol/L: 15.7929 
 
 Surface and Volume Properties
  Accessible surface: 507.052  Positive charged surface: 315.54  Negative charged surface: 191.512  Volume: 257.625
  Hydrophobic surface: 332.401  Hydrophilic surface: 174.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs02395269
NCID-ZINC04707088