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PUBCHEM-ZINC05423969

 MMsINC code: MMs03265570
Type: Neutral
Formula: C11H20O2
SMILES:   O=C(\C=C(/O)\C(CCCC)CC)C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h8,10,13H,4-7H2,1-3H3/b11-8-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.58093  SlogP: 3.2337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131101  Sterimol/B1: 2.83298  Sterimol/B2: 3.82861  Sterimol/B3: 3.90966
  Sterimol/B4: 6.38877  Sterimol/L: 12.0871 
 
 Surface and Volume Properties
  Accessible surface: 438.164  Positive charged surface: 315.301  Negative charged surface: 122.864  Volume: 209
  Hydrophobic surface: 337.682  Hydrophilic surface: 100.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03265574
PUBCHEM-ZINC05423969


MMs03265572
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MMs03265573
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MMs03265571
PUBCHEM-ZINC05423969