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NCID-ZINC02162343

 MMsINC code: MMs02380143
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CCCCC1CC(CC)CC
InChI:   InChI=1/C12H22O/c1-3-10(4-2)9-11-7-5-6-8-12(11)13/h10-11H,3-9H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135737  Sterimol/B1: 2.63317  Sterimol/B2: 3.26765  Sterimol/B3: 3.39512
  Sterimol/B4: 5.34081  Sterimol/L: 12.469 
 
 Surface and Volume Properties
  Accessible surface: 411.402  Positive charged surface: 298.038  Negative charged surface: 113.364  Volume: 210.125
  Hydrophobic surface: 343.047  Hydrophilic surface: 68.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.