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MDPI-ZINC03846335

 MMsINC code: MMs02179808
Type: Neutral
Formula: C13H20O2
SMILES:   O(C(=O)C=1C2CCC(C=1)(C)C2(C)C)CC
InChI:   InChI=1/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -4.05674  SlogP: 2.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185952  Sterimol/B1: 3.42244  Sterimol/B2: 3.96909  Sterimol/B3: 3.98242
  Sterimol/B4: 4.76089  Sterimol/L: 13.1383 
 
 Surface and Volume Properties
  Accessible surface: 440.789  Positive charged surface: 314.488  Negative charged surface: 126.301  Volume: 227.5
  Hydrophobic surface: 325.949  Hydrophilic surface: 114.84
 
 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.