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ACROSORGANICS-ZINC01532246

 MMsINC code: MMs00009009
Type: Neutral
Formula: C10H20O
SMILES:   OCCC(CCC=C(C)C)C
InChI:   InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.80128  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104456  Sterimol/B1: 2.2312  Sterimol/B2: 2.33541  Sterimol/B3: 4.23532
  Sterimol/B4: 4.82462  Sterimol/L: 13.9839 
 
 Surface and Volume Properties
  Accessible surface: 413.626  Positive charged surface: 304.445  Negative charged surface: 109.18  Volume: 190.25
  Hydrophobic surface: 326.457  Hydrophilic surface: 87.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.