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PUBCHEM-ZINC03106388

 MMsINC code: MMs02994821
Type: Neutral
Formula: C11H20O
SMILES:   OC(CC1CC1=C)CCCCC
InChI:   InChI=1/C11H20O/c1-3-4-5-6-11(12)8-10-7-9(10)2/h10-12H,2-8H2,1H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.58437  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505197  Sterimol/B1: 2.46823  Sterimol/B2: 3.24819  Sterimol/B3: 3.41448
  Sterimol/B4: 3.8856  Sterimol/L: 15.0862 
 
 Surface and Volume Properties
  Accessible surface: 440.448  Positive charged surface: 318.073  Negative charged surface: 122.375  Volume: 203.875
  Hydrophobic surface: 349.959  Hydrophilic surface: 90.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.