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NCID-ZINC01867022

 MMsINC code: MMs02375438
Type: Neutral
Formula: C11H22O2
SMILES:   O1C(OCC1C)(CCCCCC)C
InChI:   InChI=1/C11H22O2/c1-4-5-6-7-8-11(3)12-9-10(2)13-11/h10H,4-9H2,1-3H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.3249  SlogP: 3.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654388  Sterimol/B1: 3.19877  Sterimol/B2: 3.25807  Sterimol/B3: 3.69409
  Sterimol/B4: 4.17882  Sterimol/L: 15.3067 
 
 Surface and Volume Properties
  Accessible surface: 454.183  Positive charged surface: 354.689  Negative charged surface: 99.4936  Volume: 212.5
  Hydrophobic surface: 370.684  Hydrophilic surface: 83.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.