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PUBCHEM-ZINC04654834

 MMsINC code: MMs03147400
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C(NC(=O)C)CCCC=O
InChI:   InChI=1/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.08432  SlogP: -0.0551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100343  Sterimol/B1: 2.11044  Sterimol/B2: 2.70975  Sterimol/B3: 3.37024
  Sterimol/B4: 7.52317  Sterimol/L: 11.4634 
 
 Surface and Volume Properties
  Accessible surface: 402.033  Positive charged surface: 255.557  Negative charged surface: 146.477  Volume: 174
  Hydrophobic surface: 205.751  Hydrophilic surface: 196.282
 
 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


MMs03147401
PUBCHEM-ZINC04654834