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ASINEX-ZINC00225902

 MMsINC code: MMs00094286
Type: Neutral
Formula: C9H14O3
SMILES:   O=C1CCCCC1CCC(O)=O
InChI:   InChI=1/C9H14O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7H,1-6H2,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.77096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.70742  SlogP: 1.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870346  Sterimol/B1: 2.64976  Sterimol/B2: 2.89342  Sterimol/B3: 3.26577
  Sterimol/B4: 4.80857  Sterimol/L: 12.3147 
 
 Surface and Volume Properties
  Accessible surface: 364.102  Positive charged surface: 253.985  Negative charged surface: 110.117  Volume: 168
  Hydrophobic surface: 238.649  Hydrophilic surface: 125.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00094287
ASINEX-ZINC00225902