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NCID-ZINC01697890

 MMsINC code: MMs02328332
Type: Neutral
Formula: C13H22O
SMILES:   O=C1CCC(CC1)CC1CCCCC1
InChI:   InChI=1/C13H22O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h11-12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -4.25783  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145164  Sterimol/B1: 2.85988  Sterimol/B2: 3.23148  Sterimol/B3: 3.79847
  Sterimol/B4: 3.82363  Sterimol/L: 13.0484 
 
 Surface and Volume Properties
  Accessible surface: 420.826  Positive charged surface: 319.557  Negative charged surface: 101.269  Volume: 217.125
  Hydrophobic surface: 377.518  Hydrophilic surface: 43.308
 
 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.