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IBS-ZINC02090799

 MMsINC code: MMs01782200
Type: Neutral
Formula: C11H24O
SMILES:   OC(CCCCCC(CC)C)C
InChI:   InChI=1/C11H24O/c1-4-10(2)8-6-5-7-9-11(3)12/h10-12H,4-9H2,1-3H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.312 g/mol  logS: -3.85073  SlogP: 3.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401426  Sterimol/B1: 2.57138  Sterimol/B2: 3.125  Sterimol/B3: 3.41066
  Sterimol/B4: 3.67813  Sterimol/L: 15.9518 
 
 Surface and Volume Properties
  Accessible surface: 454.647  Positive charged surface: 353.737  Negative charged surface: 100.91  Volume: 213.25
  Hydrophobic surface: 350.052  Hydrophilic surface: 104.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.