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PUBCHEM-ZINC02044242

 MMsINC code: MMs02864310
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)CC(C(=O)C)C
InChI:   InChI=1/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.97538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: 0.1093  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140382  Sterimol/B1: 2.07806  Sterimol/B2: 2.8048  Sterimol/B3: 3.17645
  Sterimol/B4: 4.78837  Sterimol/L: 10.5053 
 
 Surface and Volume Properties
  Accessible surface: 310.978  Positive charged surface: 190.943  Negative charged surface: 120.035  Volume: 127
  Hydrophobic surface: 166.517  Hydrophilic surface: 144.461
 
 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


MMs02864311
PUBCHEM-ZINC02044242