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IBS-ZINC04844036

 MMsINC code: MMs01900903
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1CC1(C)C1CC1
InChI:   InChI=1/C8H12O2/c1-8(5-2-3-5)4-6(8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t6-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.85408  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266375  Sterimol/B1: 2.39807  Sterimol/B2: 2.61113  Sterimol/B3: 4.4969
  Sterimol/B4: 4.75829  Sterimol/L: 10.0816 
 
 Surface and Volume Properties
  Accessible surface: 336.745  Positive charged surface: 205.393  Negative charged surface: 131.352  Volume: 149.125
  Hydrophobic surface: 185.206  Hydrophilic surface: 151.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01900904
IBS-ZINC04844036