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PUBCHEM-ZINC00406502

 MMsINC code: MMs02677270
Type: Ionized
Formula: C10H14NO5-
SMILES:   O=C1CC(N(C1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.224 g/mol  logS: -1.33397  SlogP: -0.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145682  Sterimol/B1: 2.83005  Sterimol/B2: 3.4009  Sterimol/B3: 4.54885
  Sterimol/B4: 5.41294  Sterimol/L: 11.7106 
 
 Surface and Volume Properties
  Accessible surface: 430.37  Positive charged surface: 253.741  Negative charged surface: 176.629  Volume: 207.125
  Hydrophobic surface: 229.2  Hydrophilic surface: 201.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02677269
PUBCHEM-ZINC00406502