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ACROSORGANICS-ZINC01635717

 MMsINC code: MMs00010025
Type: Neutral
Formula: C10H20O2
SMILES:   OC(CCCC(CC=O)C)(C)C
InChI:   InChI=1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.59264  SlogP: 2.1527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866103  Sterimol/B1: 2.05625  Sterimol/B2: 2.75181  Sterimol/B3: 3.65615
  Sterimol/B4: 4.75662  Sterimol/L: 13.7536 
 
 Surface and Volume Properties
  Accessible surface: 413.784  Positive charged surface: 292.925  Negative charged surface: 120.859  Volume: 195.375
  Hydrophobic surface: 264.137  Hydrophilic surface: 149.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.