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PUBCHEM-ZINC05158496

 MMsINC code: MMs03214736
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)CNC(=O)C=C(C)C
InChI:   InChI=1/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.91598  SlogP: 0.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254573  Sterimol/B1: 1.969  Sterimol/B2: 2.1333  Sterimol/B3: 2.67319
  Sterimol/B4: 4.65473  Sterimol/L: 12.9483 
 
 Surface and Volume Properties
  Accessible surface: 359.014  Positive charged surface: 231.817  Negative charged surface: 127.197  Volume: 151
  Hydrophobic surface: 206.929  Hydrophilic surface: 152.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03214737
PUBCHEM-ZINC05158496