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ACROSORGANICS-ZINC00388354

 MMsINC code: MMs00006972
Type: Neutral
Formula: C5H12O2
SMILES:   OC(CC(O)C)C
InChI:   InChI=1/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.24294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.04165  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158524  Sterimol/B1: 2.17612  Sterimol/B2: 2.67092  Sterimol/B3: 3.18719
  Sterimol/B4: 3.5091  Sterimol/L: 9.71707 
 
 Surface and Volume Properties
  Accessible surface: 297.793  Positive charged surface: 222.762  Negative charged surface: 75.0308  Volume: 115
  Hydrophobic surface: 167.349  Hydrophilic surface: 130.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.