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MDPI-ZINC03846043

 MMsINC code: MMs02179493
Type: Neutral
Formula: C12H22O
SMILES:   OC1(CC(CCC1C)C(C)C)C=C
InChI:   InChI=1/C12H22O/c1-5-12(13)8-11(9(2)3)7-6-10(12)4/h5,9-11,13H,1,6-8H2,2-4H3/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.1028  SlogP: 2.9957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131346  Sterimol/B1: 3.06596  Sterimol/B2: 3.10086  Sterimol/B3: 3.27556
  Sterimol/B4: 5.63503  Sterimol/L: 11.3439 
 
 Surface and Volume Properties
  Accessible surface: 403.422  Positive charged surface: 292.4  Negative charged surface: 111.021  Volume: 212.5
  Hydrophobic surface: 288.524  Hydrophilic surface: 114.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.