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IBS-ZINC00501405

 MMsINC code: MMs01741425
Type: Neutral
Formula: C13H20O2
SMILES:   O=C1CCCCC1CC1CCCCC1=O
InChI:   InChI=1/C13H20O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h10-11H,1-9H2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -1.86701  SlogP: 2.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13911  Sterimol/B1: 2.77239  Sterimol/B2: 3.10756  Sterimol/B3: 3.88713
  Sterimol/B4: 4.5365  Sterimol/L: 12.8494 
 
 Surface and Volume Properties
  Accessible surface: 424.142  Positive charged surface: 314.067  Negative charged surface: 110.075  Volume: 219.5
  Hydrophobic surface: 371.875  Hydrophilic surface: 52.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.