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IBS-ZINC02077791

 MMsINC code: MMs01781628
Type: Neutral
Formula: C12H22O
SMILES:   O=C(CCCCCC)C1CCCC1
InChI:   InChI=1/C12H22O/c1-2-3-4-5-10-12(13)11-8-6-7-9-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.7161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469905  Sterimol/B1: 2.57217  Sterimol/B2: 3.27206  Sterimol/B3: 3.5126
  Sterimol/B4: 3.84298  Sterimol/L: 15.7716 
 
 Surface and Volume Properties
  Accessible surface: 452.463  Positive charged surface: 356.612  Negative charged surface: 95.8509  Volume: 215.25
  Hydrophobic surface: 408.207  Hydrophilic surface: 44.256
 
 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.