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TYGER-ZINC04203117

 MMsINC code: MMs03950493
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CC(NC1C)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-3-4(6(9)10)2-5(8-3)7(11)12/h3-5,8H,2H2,1H3,(H,9,10)(H,11,12)/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.21654  SlogP: -0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14729  Sterimol/B1: 2.40281  Sterimol/B2: 2.67593  Sterimol/B3: 3.41533
  Sterimol/B4: 6.40788  Sterimol/L: 10.0892 
 
 Surface and Volume Properties
  Accessible surface: 349.109  Positive charged surface: 225.41  Negative charged surface: 123.699  Volume: 152.75
  Hydrophobic surface: 125.755  Hydrophilic surface: 223.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03950494
TYGER-ZINC04203117