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AURORAFEINCHEMIE-ZINC01764662

 MMsINC code: MMs00448967
Type: Neutral
Formula: C7H11NO5
SMILES:   OC(=O)C(NC(=O)C)CCC(O)=O
InChI:   InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: 0.15416  SlogP: -0.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935638  Sterimol/B1: 2.44051  Sterimol/B2: 2.57657  Sterimol/B3: 3.35764
  Sterimol/B4: 7.19838  Sterimol/L: 11.7116 
 
 Surface and Volume Properties
  Accessible surface: 387.163  Positive charged surface: 233.793  Negative charged surface: 153.37  Volume: 166
  Hydrophobic surface: 153.889  Hydrophilic surface: 233.274
 
 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


MMs00448968
AURORAFEINCHEMIE-ZINC01764662