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ACROSORGANICS-ZINC00388424

 MMsINC code: MMs00007000
Type: Neutral
Formula: C7H10O3
SMILES:   O=C1CCCC1C(OC)=O
InChI:   InChI=1/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.154 g/mol  logS: -0.52084  SlogP: 0.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110549  Sterimol/B1: 2.85583  Sterimol/B2: 3.38798  Sterimol/B3: 3.66573
  Sterimol/B4: 3.85201  Sterimol/L: 10.3351 
 
 Surface and Volume Properties
  Accessible surface: 330.362  Positive charged surface: 240.595  Negative charged surface: 89.7671  Volume: 138.25
  Hydrophobic surface: 251.102  Hydrophilic surface: 79.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.