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PUBCHEM-ZINC02518796

 MMsINC code: MMs02891777
Type: Neutral
Formula: C17H21NO
SMILES:   O(CC(N1CCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO/c1-14(18-10-4-5-11-18)13-19-17-9-8-15-6-2-3-7-16(15)12-17/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.09062  SlogP: 3.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114501  Sterimol/B1: 1.969  Sterimol/B2: 2.73694  Sterimol/B3: 4.94455
  Sterimol/B4: 6.19367  Sterimol/L: 16.0347 
 
 Surface and Volume Properties
  Accessible surface: 511.414  Positive charged surface: 346.276  Negative charged surface: 155.136  Volume: 274.125
  Hydrophobic surface: 489.923  Hydrophilic surface: 21.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02891778
PUBCHEM-ZINC02518796