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PUBCHEM-ZINC02011347

 MMsINC code: MMs02849431
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(C)(C)C(O)CC1(CC)CC
InChI:   InChI=1/C10H20O2/c1-5-10(6-2)7-8(11)9(3,4)12-10/h8,11H,5-7H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.59363  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350659  Sterimol/B1: 2.38932  Sterimol/B2: 3.64008  Sterimol/B3: 3.79414
  Sterimol/B4: 5.48382  Sterimol/L: 9.95369 
 
 Surface and Volume Properties
  Accessible surface: 378.313  Positive charged surface: 277.678  Negative charged surface: 100.635  Volume: 189.875
  Hydrophobic surface: 262.841  Hydrophilic surface: 115.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.