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PUBCHEM-ZINC00301188

 MMsINC code: MMs02651838
Type: Neutral
Formula: C7H12O3
SMILES:   OC(=O)CCC(C(=O)C)C
InChI:   InChI=1/C7H12O3/c1-5(6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.99868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.09247  SlogP: 1.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101464  Sterimol/B1: 2.05258  Sterimol/B2: 2.77556  Sterimol/B3: 3.35608
  Sterimol/B4: 4.74381  Sterimol/L: 11.8012 
 
 Surface and Volume Properties
  Accessible surface: 341.146  Positive charged surface: 214.756  Negative charged surface: 126.39  Volume: 145.625
  Hydrophobic surface: 192.004  Hydrophilic surface: 149.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02651839
PUBCHEM-ZINC00301188