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APOLLO-ZINC02570471

 MMsINC code: MMs00054578
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)C(C(C)(C)C)C
InChI:   InChI=1/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.54294  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391016  Sterimol/B1: 2.1911  Sterimol/B2: 3.16578  Sterimol/B3: 3.46157
  Sterimol/B4: 5.42286  Sterimol/L: 9.18593 
 
 Surface and Volume Properties
  Accessible surface: 313.263  Positive charged surface: 208.714  Negative charged surface: 104.549  Volume: 140.375
  Hydrophobic surface: 164.667  Hydrophilic surface: 148.596
 
 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


MMs00054579
APOLLO-ZINC02570471