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PUBCHEM-ZINC05828217

 MMsINC code: MMs03403769
Type: Neutral
Formula: C4H7NO5
SMILES:   OC(NCC(O)=O)C(O)=O
InChI:   InChI=1/C4H7NO5/c6-2(7)1-5-3(8)4(9)10/h3,5,8H,1H2,(H,6,7)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=31.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.102 g/mol  logS: 0.97265  SlogP: -1.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121305  Sterimol/B1: 2.83759  Sterimol/B2: 3.1265  Sterimol/B3: 3.32852
  Sterimol/B4: 3.57887  Sterimol/L: 10.6428 
 
 Surface and Volume Properties
  Accessible surface: 314.462  Positive charged surface: 186.692  Negative charged surface: 127.77  Volume: 118.875
  Hydrophobic surface: 52.4184  Hydrophilic surface: 262.0436
 
 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


MMs03403770
PUBCHEM-ZINC05828217