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PUBCHEM-ZINC05820491

 MMsINC code: MMs03399473
Type: Neutral
Formula: C11H20O2
SMILES:   O1C(CCCCCC)C(CC1=O)C
InChI:   InChI=1/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.02287  SlogP: 2.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052951  Sterimol/B1: 2.77934  Sterimol/B2: 3.13874  Sterimol/B3: 4.03868
  Sterimol/B4: 4.15113  Sterimol/L: 14.2576 
 
 Surface and Volume Properties
  Accessible surface: 433.805  Positive charged surface: 321.001  Negative charged surface: 112.804  Volume: 205.375
  Hydrophobic surface: 327.469  Hydrophilic surface: 106.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.