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ACROSORGANICS-ZINC01562396

 MMsINC code: MMs00009257
Type: Neutral
Formula: C5H10O2
SMILES:   OCCCC(=O)C
InChI:   InChI=1/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.1896  SlogP: 0.3479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698313  Sterimol/B1: 2.31663  Sterimol/B2: 2.37526  Sterimol/B3: 2.37542
  Sterimol/B4: 3.60012  Sterimol/L: 10.6569 
 
 Surface and Volume Properties
  Accessible surface: 292.668  Positive charged surface: 211.27  Negative charged surface: 81.3981  Volume: 109.375
  Hydrophobic surface: 202.99  Hydrophilic surface: 89.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.