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PUBCHEM-ZINC00406502

 MMsINC code: MMs02677269
Type: Neutral
Formula: C10H15NO5
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)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.07352  SlogP: 0.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119357  Sterimol/B1: 2.54511  Sterimol/B2: 3.28965  Sterimol/B3: 4.27352
  Sterimol/B4: 6.06066  Sterimol/L: 11.7507 
 
 Surface and Volume Properties
  Accessible surface: 434.399  Positive charged surface: 284.874  Negative charged surface: 149.525  Volume: 206.5
  Hydrophobic surface: 225.233  Hydrophilic surface: 209.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02677270
PUBCHEM-ZINC00406502