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PUBCHEM-ZINC05093732

 MMsINC code: MMs03198955
Type: Ionized
Formula: C23H26NO3-
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C23H27NO3/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/h1-6,9-12,19-21H,7-8,13-16H2,(H,24,25)(H,26,27)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -4.78878  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748153  Sterimol/B1: 2.39333  Sterimol/B2: 3.56332  Sterimol/B3: 4.09742
  Sterimol/B4: 9.47151  Sterimol/L: 16.2552 
 
 Surface and Volume Properties
  Accessible surface: 649.64  Positive charged surface: 407.234  Negative charged surface: 242.405  Volume: 369.375
  Hydrophobic surface: 555.092  Hydrophilic surface: 94.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03198954
PUBCHEM-ZINC05093732