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PUBCHEM-ZINC05112941

 MMsINC code: MMs03201369
Type: Neutral
Formula: C6H9NO5
SMILES:   OC(=O)C(NC=O)CCC(O)=O
InChI:   InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.81907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.26524  SlogP: -0.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982292  Sterimol/B1: 2.56965  Sterimol/B2: 3.0477  Sterimol/B3: 3.69826
  Sterimol/B4: 5.04026  Sterimol/L: 10.7374 
 
 Surface and Volume Properties
  Accessible surface: 349.163  Positive charged surface: 219.697  Negative charged surface: 129.466  Volume: 146.375
  Hydrophobic surface: 92.1386  Hydrophilic surface: 257.0244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03201370
PUBCHEM-ZINC05112941