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PUBCHEM-ZINC05828452

 MMsINC code: MMs03403923
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(O)(CCC(N)C(O)=O)CO
InChI:   InChI=1/C6H13NO5/c7-4(5(9)10)1-2-6(11,12)3-8/h4,8,11-12H,1-3,7H2,(H,9,10)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 0.87038  SlogP: -2.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108159  Sterimol/B1: 3.19586  Sterimol/B2: 3.28703  Sterimol/B3: 3.30438
  Sterimol/B4: 4.00772  Sterimol/L: 12.0752 
 
 Surface and Volume Properties
  Accessible surface: 366.224  Positive charged surface: 246.397  Negative charged surface: 119.828  Volume: 159.375
  Hydrophobic surface: 93.9975  Hydrophilic surface: 272.2265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.