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PUBCHEM-ZINC01849914

 MMsINC code: MMs02825389
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(=O)C)CC
InChI:   InChI=1/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.25569  SlogP: 0.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152449  Sterimol/B1: 2.36104  Sterimol/B2: 2.81561  Sterimol/B3: 3.0277
  Sterimol/B4: 4.13192  Sterimol/L: 9.07731 
 
 Surface and Volume Properties
  Accessible surface: 283.805  Positive charged surface: 183.253  Negative charged surface: 100.551  Volume: 110
  Hydrophobic surface: 180.553  Hydrophilic surface: 103.252
 
 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.