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PUBCHEM-ZINC03874437

 MMsINC code: MMs03082362
Type: Neutral
Formula: C7H13NO5
SMILES:   OC(C(O)C(O)=O)C(=O)NCCC
InChI:   InChI=1/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=27.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.183 g/mol  logS: 0.11715  SlogP: -1.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047326  Sterimol/B1: 2.79731  Sterimol/B2: 3.19481  Sterimol/B3: 3.53399
  Sterimol/B4: 4.12889  Sterimol/L: 13.393 
 
 Surface and Volume Properties
  Accessible surface: 389.42  Positive charged surface: 259.886  Negative charged surface: 129.534  Volume: 171
  Hydrophobic surface: 163.949  Hydrophilic surface: 225.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03082363
PUBCHEM-ZINC03874437