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PUBCHEM-ZINC00397576

 MMsINC code: MMs02674187
Type: Neutral
Formula: C11H20O3
SMILES:   OC1CCCCC1CCC(OCC)=O
InChI:   InChI=1/C11H20O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h9-10,12H,2-8H2,1H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -1.55277  SlogP: 1.8808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468866  Sterimol/B1: 2.68715  Sterimol/B2: 3.15332  Sterimol/B3: 3.64786
  Sterimol/B4: 4.93734  Sterimol/L: 14.9318 
 
 Surface and Volume Properties
  Accessible surface: 443.226  Positive charged surface: 342.156  Negative charged surface: 101.07  Volume: 212.125
  Hydrophobic surface: 337.594  Hydrophilic surface: 105.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.