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ACROSORGANICS-ZINC04261992

 MMsINC code: MMs00017088
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)C(CC)C)CC
InChI:   InChI=1/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.03043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.25204  SlogP: 1.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712939  Sterimol/B1: 2.57416  Sterimol/B2: 3.08343  Sterimol/B3: 3.24768
  Sterimol/B4: 3.83772  Sterimol/L: 12.0804 
 
 Surface and Volume Properties
  Accessible surface: 349.307  Positive charged surface: 254.459  Negative charged surface: 94.8479  Volume: 147.875
  Hydrophobic surface: 250.713  Hydrophilic surface: 98.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.