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PUBCHEM-ZINC04565835

 MMsINC code: MMs03135006
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C1CC(C)C(C)C1C
InChI:   InChI=1/C9H16O2/c1-5-4-8(9(10)11)7(3)6(5)2/h5-8H,4H2,1-3H3,(H,10,11)/t5-,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 1.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211111  Sterimol/B1: 2.57372  Sterimol/B2: 2.98701  Sterimol/B3: 3.09114
  Sterimol/B4: 5.87617  Sterimol/L: 9.90157 
 
 Surface and Volume Properties
  Accessible surface: 352.018  Positive charged surface: 248.374  Negative charged surface: 103.644  Volume: 166.25
  Hydrophobic surface: 211.156  Hydrophilic surface: 140.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03135007
PUBCHEM-ZINC04565835