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ACROSORGANICS-ZINC00388175

 MMsINC code: MMs00006886
Type: Neutral
Formula: C5H12O2
SMILES:   OCC(CO)(C)C
InChI:   InChI=1/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: 0.20923  SlogP: -0.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4789  Sterimol/B1: 2.12077  Sterimol/B2: 2.37331  Sterimol/B3: 3.87984
  Sterimol/B4: 4.87591  Sterimol/L: 9.10779 
 
 Surface and Volume Properties
  Accessible surface: 286.33  Positive charged surface: 227.065  Negative charged surface: 59.2653  Volume: 114.5
  Hydrophobic surface: 161.756  Hydrophilic surface: 124.574
 
 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: no related molecules available.