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ACROSORGANICS-ZINC03860819

 MMsINC code: MMs00015574
Type: Neutral
Formula: C5H8O2
SMILES:   O1C(CCC1=O)C
InChI:   InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.55845  SlogP: 0.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217807  Sterimol/B1: 2.60455  Sterimol/B2: 3.3214  Sterimol/B3: 3.33215
  Sterimol/B4: 3.37041  Sterimol/L: 8.16125 
 
 Surface and Volume Properties
  Accessible surface: 264.459  Positive charged surface: 171.29  Negative charged surface: 93.1683  Volume: 101.25
  Hydrophobic surface: 169.27  Hydrophilic surface: 95.189
 
 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.