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PUBCHEM-ZINC03106386

 MMsINC code: MMs02994819
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.409 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: 0.0577871  Sterimol/B1: 2.58758  Sterimol/B2: 3.43745  Sterimol/B3: 3.78625
  Sterimol/B4: 3.98135  Sterimol/L: 14.7017 
 
 Surface and Volume Properties
  Accessible surface: 444.509  Positive charged surface: 321.423  Negative charged surface: 123.086  Volume: 203.25
  Hydrophobic surface: 347.247  Hydrophilic surface: 97.262
 
 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.