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IBS-ZINC02171892

 MMsINC code: MMs01797799
Type: Neutral
Formula: C7H11NO5
SMILES:   O(C(=O)C(NC(=O)C)C(O)=O)CC
InChI:   InChI=1/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: -0.50169  SlogP: -0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559627  Sterimol/B1: 2.9101  Sterimol/B2: 3.06673  Sterimol/B3: 3.10704
  Sterimol/B4: 4.94794  Sterimol/L: 13.1721 
 
 Surface and Volume Properties
  Accessible surface: 389.024  Positive charged surface: 247.887  Negative charged surface: 141.137  Volume: 168
  Hydrophobic surface: 202.665  Hydrophilic surface: 186.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01797800
IBS-ZINC02171892