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NCID-ZINC01695456

 MMsINC code: MMs02326437
Type: Neutral
Formula: C11H22O2
SMILES:   O(CCCCC)C1CCCCC1O
InChI:   InChI=1/C11H22O2/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h10-12H,2-9H2,1H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.04598  SlogP: 2.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558402  Sterimol/B1: 3.06175  Sterimol/B2: 3.35691  Sterimol/B3: 3.55505
  Sterimol/B4: 4.03724  Sterimol/L: 15.0683 
 
 Surface and Volume Properties
  Accessible surface: 445.472  Positive charged surface: 360.85  Negative charged surface: 84.6213  Volume: 207.875
  Hydrophobic surface: 379.097  Hydrophilic surface: 66.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.