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ENAMINE-ZINC04218504

 MMsINC code: MMs01535456
Type: Neutral
Formula: C6H12O3
SMILES:   OC(CCCC(O)=O)C
InChI:   InChI=1/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.765424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.00349  SlogP: 0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662032  Sterimol/B1: 2.43827  Sterimol/B2: 2.60753  Sterimol/B3: 2.77482
  Sterimol/B4: 3.82368  Sterimol/L: 11.8849 
 
 Surface and Volume Properties
  Accessible surface: 334.818  Positive charged surface: 237.224  Negative charged surface: 97.5932  Volume: 134
  Hydrophobic surface: 167.987  Hydrophilic surface: 166.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01535457
ENAMINE-ZINC04218504