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PUBCHEM-ZINC05933503

 MMsINC code: MMs03451405
Type: Neutral
Formula: C15H17NO2
SMILES:   Oc1cc(ccc1)C(O)CNCc1ccccc1
InChI:   InChI=1/C15H17NO2/c17-14-8-4-7-13(9-14)15(18)11-16-10-12-5-2-1-3-6-12/h1-9,15-18H,10-11H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -2.32879  SlogP: 2.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366095  Sterimol/B1: 3.04411  Sterimol/B2: 3.51682  Sterimol/B3: 3.7702
  Sterimol/B4: 3.97409  Sterimol/L: 16.3521 
 
 Surface and Volume Properties
  Accessible surface: 504.972  Positive charged surface: 307.085  Negative charged surface: 197.887  Volume: 250.125
  Hydrophobic surface: 398.658  Hydrophilic surface: 106.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03451406
PUBCHEM-ZINC05933503