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PUBCHEM-ZINC06337992

 MMsINC code: MMs03676318
Type: Neutral
Formula: C23H25NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c25-22(20-13-7-8-14-21(20)23(26)27)24-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-12,19-21H,13-16H2,(H,24,25)(H,26,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -3.36401  SlogP: 3.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755721  Sterimol/B1: 2.3492  Sterimol/B2: 3.71407  Sterimol/B3: 4.23493
  Sterimol/B4: 8.92388  Sterimol/L: 16.7703 
 
 Surface and Volume Properties
  Accessible surface: 657.539  Positive charged surface: 408.129  Negative charged surface: 249.41  Volume: 365.25
  Hydrophobic surface: 518.543  Hydrophilic surface: 138.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03676319
PUBCHEM-ZINC06337992