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CHEMBRIDGE-ZINC04196037

 MMsINC code: MMs00765780
Type: Neutral
Formula: C18H21NO3
SMILES:   O1CCCC1Cn1c(ccc1CCC(O)=O)-c1ccccc1
InChI:   InChI=1/C18H21NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-3,5-6,8,10,16H,4,7,9,11-13H2,(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.87802  SlogP: 3.61767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116587  Sterimol/B1: 2.88775  Sterimol/B2: 4.36232  Sterimol/B3: 4.52582
  Sterimol/B4: 6.51215  Sterimol/L: 15.1279 
 
 Surface and Volume Properties
  Accessible surface: 548.613  Positive charged surface: 355.55  Negative charged surface: 193.062  Volume: 299.25
  Hydrophobic surface: 442.289  Hydrophilic surface: 106.324
 
 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


MMs00765781
CHEMBRIDGE-ZINC04196037