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NCID-ZINC02540005

 MMsINC code: MMs02380260
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)C1CC1(C)C
InChI:   InChI=1/C6H10O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.92568  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25324  Sterimol/B1: 1.969  Sterimol/B2: 3.28401  Sterimol/B3: 3.36907
  Sterimol/B4: 4.7328  Sterimol/L: 9.43208 
 
 Surface and Volume Properties
  Accessible surface: 292.195  Positive charged surface: 189.307  Negative charged surface: 102.888  Volume: 119.375
  Hydrophobic surface: 187.087  Hydrophilic surface: 105.108
 
 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


MMs02380261
NCID-ZINC02540005