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NCID-ZINC01697557

 MMsINC code: MMs02328095
Type: Neutral
Formula: C11H22O2
SMILES:   OC(=O)C(C(C)(C)C)(C(C)(C)C)C
InChI:   InChI=1/C11H22O2/c1-9(2,3)11(7,8(12)13)10(4,5)6/h1-7H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.29037  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.592917  Sterimol/B1: 2.16954  Sterimol/B2: 3.64792  Sterimol/B3: 3.85337
  Sterimol/B4: 6.59174  Sterimol/L: 9.53296 
 
 Surface and Volume Properties
  Accessible surface: 361.331  Positive charged surface: 238.153  Negative charged surface: 123.178  Volume: 199.5
  Hydrophobic surface: 202.614  Hydrophilic surface: 158.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02328096
NCID-ZINC01697557