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ACROSORGANICS-ZINC03860971

 MMsINC code: MMs00015679
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)CCC(=O)C)CC
InChI:   InChI=1/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.07634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.42847  SlogP: 0.9187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03433  Sterimol/B1: 2.37516  Sterimol/B2: 2.37524  Sterimol/B3: 3.10451
  Sterimol/B4: 3.54178  Sterimol/L: 13.1209 
 
 Surface and Volume Properties
  Accessible surface: 362.542  Positive charged surface: 252.086  Negative charged surface: 110.455  Volume: 147.625
  Hydrophobic surface: 259.982  Hydrophilic surface: 102.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.