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PUBCHEM-ZINC05651410

 MMsINC code: MMs03337648
Type: Neutral
Formula: C5H10O2
SMILES:   O(C(CC)C)C=O
InChI:   InChI=1/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.41559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.75118  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180627  Sterimol/B1: 2.6159  Sterimol/B2: 2.87428  Sterimol/B3: 3.50457
  Sterimol/B4: 4.53471  Sterimol/L: 8.55783 
 
 Surface and Volume Properties
  Accessible surface: 286.565  Positive charged surface: 193.236  Negative charged surface: 93.3288  Volume: 112
  Hydrophobic surface: 170.579  Hydrophilic surface: 115.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.