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NCID-ZINC01578715

 MMsINC code: MMs02236693
Type: Neutral
Formula: C17H23NO2
SMILES:   OC(CC1N(C)C(C=CC1)CC(=O)C)c1ccccc1
InChI:   InChI=1/C17H23NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,15-17,20H,10-12H2,1-2H3/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -2.01277  SlogP: 2.8136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607714  Sterimol/B1: 2.91801  Sterimol/B2: 3.14194  Sterimol/B3: 3.92826
  Sterimol/B4: 5.74318  Sterimol/L: 17.1231 
 
 Surface and Volume Properties
  Accessible surface: 527.179  Positive charged surface: 348.199  Negative charged surface: 178.98  Volume: 286.25
  Hydrophobic surface: 443.541  Hydrophilic surface: 83.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02236694
NCID-ZINC01578715