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NCID-ZINC01598157

 MMsINC code: MMs02251819
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C1CC1(CC)CC
InChI:   InChI=1/C8H14O2/c1-3-8(4-2)5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.95612  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355435  Sterimol/B1: 2.26296  Sterimol/B2: 3.23134  Sterimol/B3: 4.0329
  Sterimol/B4: 6.06437  Sterimol/L: 9.63897 
 
 Surface and Volume Properties
  Accessible surface: 341.675  Positive charged surface: 225.507  Negative charged surface: 116.168  Volume: 153
  Hydrophobic surface: 194.375  Hydrophilic surface: 147.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02251820
NCID-ZINC01598157