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NCID-ZINC01577461

 MMsINC code: MMs02235679
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CC(CCC1C(C)(C)C)CC
InChI:   InChI=1/C12H22O/c1-5-9-6-7-10(11(13)8-9)12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132552  Sterimol/B1: 3.14554  Sterimol/B2: 3.19911  Sterimol/B3: 3.61525
  Sterimol/B4: 4.54496  Sterimol/L: 12.4939 
 
 Surface and Volume Properties
  Accessible surface: 398.892  Positive charged surface: 287.575  Negative charged surface: 111.317  Volume: 208.5
  Hydrophobic surface: 305.475  Hydrophilic surface: 93.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.