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NCID-ZINC01850952

 MMsINC code: MMs02371630
Type: Neutral
Formula: C8H14O3
SMILES:   O1CCCC1COC(=O)CC
InChI:   InChI=1/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.90286  SlogP: 1.1186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517142  Sterimol/B1: 2.55532  Sterimol/B2: 3.18374  Sterimol/B3: 3.2021
  Sterimol/B4: 3.40396  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 377.547  Positive charged surface: 293.036  Negative charged surface: 84.5112  Volume: 161.5
  Hydrophobic surface: 305.468  Hydrophilic surface: 72.079
 
 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.