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ACROSORGANICS-ZINC01532578

 MMsINC code: MMs00009044
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)C(=O)CC(C)C
InChI:   InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -1.1573  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965169  Sterimol/B1: 2.12725  Sterimol/B2: 2.55603  Sterimol/B3: 3.2959
  Sterimol/B4: 4.66127  Sterimol/L: 10.6899 
 
 Surface and Volume Properties
  Accessible surface: 312.805  Positive charged surface: 197.539  Negative charged surface: 115.266  Volume: 127.125
  Hydrophobic surface: 139.208  Hydrophilic surface: 173.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00009045
ACROSORGANICS-ZINC01532578