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CHEMBLOCK-ZINC06658037

 MMsINC code: MMs00581485
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)C1CCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4,7,10,14H,3,5-6H2,(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.63399  SlogP: 2.67237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524288  Sterimol/B1: 2.49695  Sterimol/B2: 3.2208  Sterimol/B3: 3.78437
  Sterimol/B4: 4.7751  Sterimol/L: 12.1026 
 
 Surface and Volume Properties
  Accessible surface: 413.473  Positive charged surface: 260.097  Negative charged surface: 147.533  Volume: 205.875
  Hydrophobic surface: 308.875  Hydrophilic surface: 104.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00581486
CHEMBLOCK-ZINC06658037