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PUBCHEM-ZINC05829768

 MMsINC code: MMs03404753
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)CO)CC(N)C(O)=O
InChI:   InChI=1/C6H13NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h3-5,8-10H,1-2,7H2,(H,11,12)/t3-,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=49.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.12811  SlogP: -2.4975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126803  Sterimol/B1: 2.99175  Sterimol/B2: 3.00673  Sterimol/B3: 3.63072
  Sterimol/B4: 3.79007  Sterimol/L: 12.1441 
 
 Surface and Volume Properties
  Accessible surface: 363.61  Positive charged surface: 247.054  Negative charged surface: 116.556  Volume: 155.75
  Hydrophobic surface: 92.7917  Hydrophilic surface: 270.8183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.