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ACROSORGANICS-ZINC01687020

 MMsINC code: MMs00010931
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(=O)C)(C)C
InChI:   InChI=1/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.38113  SlogP: 0.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329554  Sterimol/B1: 3.22223  Sterimol/B2: 3.22787  Sterimol/B3: 3.32101
  Sterimol/B4: 3.59571  Sterimol/L: 8.37549 
 
 Surface and Volume Properties
  Accessible surface: 277.963  Positive charged surface: 178.078  Negative charged surface: 99.8847  Volume: 109.25
  Hydrophobic surface: 170.905  Hydrophilic surface: 107.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.