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CHEMBRIDGE-ZINC02701422

 MMsINC code: MMs00713575
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CC(O)CNC1CCCC1)c1ccccc1CC=C
InChI:   InChI=1/C17H25NO2/c1-2-7-14-8-3-6-11-17(14)20-13-16(19)12-18-15-9-4-5-10-15/h2-3,6,8,11,15-16,18-19H,1,4-5,7,9-10,12-13H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.11374  SlogP: 2.68697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044058  Sterimol/B1: 2.097  Sterimol/B2: 2.56857  Sterimol/B3: 4.30961
  Sterimol/B4: 8.37  Sterimol/L: 16.7216 
 
 Surface and Volume Properties
  Accessible surface: 578.889  Positive charged surface: 411.998  Negative charged surface: 166.891  Volume: 296.75
  Hydrophobic surface: 481.299  Hydrophilic surface: 97.59
 
 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


MMs00713576
CHEMBRIDGE-ZINC02701422