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NCID-ZINC01598141

 MMsINC code: MMs02251805
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3226 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: 0.253331  Sterimol/B1: 2.56609  Sterimol/B2: 2.68742  Sterimol/B3: 4.01453
  Sterimol/B4: 4.088  Sterimol/L: 9.43117 
 
 Surface and Volume Properties
  Accessible surface: 292.392  Positive charged surface: 188.77  Negative charged surface: 103.622  Volume: 119.375
  Hydrophobic surface: 185.278  Hydrophilic surface: 107.114
 
 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


MMs02251806
NCID-ZINC01598141