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PUBCHEM-ZINC01841152

 MMsINC code: MMs02821629
Type: Neutral
Formula: C11H20O
SMILES:   O(C\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C11H20O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8H,5,7,9H2,1-4H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.74407  SlogP: 3.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602837  Sterimol/B1: 2.41523  Sterimol/B2: 2.63471  Sterimol/B3: 3.55211
  Sterimol/B4: 6.28204  Sterimol/L: 14.0201 
 
 Surface and Volume Properties
  Accessible surface: 446.818  Positive charged surface: 334.531  Negative charged surface: 112.287  Volume: 205
  Hydrophobic surface: 402.02  Hydrophilic surface: 44.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.