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PUBCHEM-ZINC00392269

 MMsINC code: MMs02672115
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)CC1CCCCC1C
InChI:   InChI=1/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.78479  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194961  Sterimol/B1: 2.22093  Sterimol/B2: 2.25299  Sterimol/B3: 4.15218
  Sterimol/B4: 5.69244  Sterimol/L: 10.8849 
 
 Surface and Volume Properties
  Accessible surface: 347.843  Positive charged surface: 250.135  Negative charged surface: 97.7086  Volume: 163.75
  Hydrophobic surface: 238.151  Hydrophilic surface: 109.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02672116
PUBCHEM-ZINC00392269