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ACROSORGANICS-ZINC01697403

 MMsINC code: MMs00011298
Type: Neutral
Formula: C5H10O2
SMILES:   O(C(=O)C)CCC
InChI:   InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.53505  SlogP: 0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059347  Sterimol/B1: 2.37477  Sterimol/B2: 2.3759  Sterimol/B3: 2.93531
  Sterimol/B4: 3.25013  Sterimol/L: 10.5613 
 
 Surface and Volume Properties
  Accessible surface: 300.313  Positive charged surface: 207.819  Negative charged surface: 92.4938  Volume: 110.5
  Hydrophobic surface: 228.121  Hydrophilic surface: 72.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.