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NCID-ZINC01651879

 MMsINC code: MMs02291164
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(C(O)C)CC)CC
InChI:   InChI=1/C8H16O3/c1-4-7(6(3)9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.0495  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121071  Sterimol/B1: 2.08429  Sterimol/B2: 2.69216  Sterimol/B3: 3.63783
  Sterimol/B4: 6.79191  Sterimol/L: 11.1349 
 
 Surface and Volume Properties
  Accessible surface: 380.056  Positive charged surface: 276.491  Negative charged surface: 103.565  Volume: 169.375
  Hydrophobic surface: 256.838  Hydrophilic surface: 123.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.