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ACROSORGANICS-ZINC02581147

 MMsINC code: MMs00014788
Type: Neutral
Formula: C25H27NO
SMILES:   OC(C(N1CCCCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c27-25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24(21-13-5-1-6-14-21)26-19-11-4-12-20-26/h1-3,5-10,13-18,24,27H,4,11-12,19-20H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -5.34374  SlogP: 5.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216636  Sterimol/B1: 2.27495  Sterimol/B2: 3.59127  Sterimol/B3: 3.99325
  Sterimol/B4: 9.87799  Sterimol/L: 13.3448 
 
 Surface and Volume Properties
  Accessible surface: 585.307  Positive charged surface: 387.564  Negative charged surface: 197.743  Volume: 369.5
  Hydrophobic surface: 570.978  Hydrophilic surface: 14.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00014789
ACROSORGANICS-ZINC02581147