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PUBCHEM-ZINC06361416

 MMsINC code: MMs03686919
Type: Neutral
Formula: C10H18O
SMILES:   OC1CCCC\C=C/CCC1
InChI:   InChI=1/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-2,10-11H,3-9H2/b2-1-/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.7557  SlogP: 2.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342309  Sterimol/B1: 2.36049  Sterimol/B2: 3.06942  Sterimol/B3: 3.44324
  Sterimol/B4: 6.50817  Sterimol/L: 9.45947 
 
 Surface and Volume Properties
  Accessible surface: 346.43  Positive charged surface: 257.139  Negative charged surface: 89.2908  Volume: 173.75
  Hydrophobic surface: 279.419  Hydrophilic surface: 67.011
 
 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.