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PUBCHEM-ZINC03650603

 MMsINC code: MMs03033909
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(O)C)CCC=O
InChI:   InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.37109  SlogP: -0.2928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1252  Sterimol/B1: 2.79417  Sterimol/B2: 3.16898  Sterimol/B3: 3.30825
  Sterimol/B4: 3.64658  Sterimol/L: 11.1393 
 
 Surface and Volume Properties
  Accessible surface: 320.642  Positive charged surface: 222.196  Negative charged surface: 98.4461  Volume: 132.625
  Hydrophobic surface: 159.997  Hydrophilic surface: 160.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.