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ACROSORGANICS-ZINC01640885

 MMsINC code: MMs00010062
Type: Neutral
Formula: C5H12O2
SMILES:   O(CC(O)C)CC
InChI:   InChI=1/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.18506  SlogP: 0.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09524  Sterimol/B1: 2.78064  Sterimol/B2: 3.10692  Sterimol/B3: 3.20541
  Sterimol/B4: 3.23732  Sterimol/L: 10.823 
 
 Surface and Volume Properties
  Accessible surface: 309.787  Positive charged surface: 239.39  Negative charged surface: 70.3974  Volume: 118.625
  Hydrophobic surface: 212.569  Hydrophilic surface: 97.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.