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CHEMDIV-ZINC01094876

 MMsINC code: MMs00862624
Type: Ionized
Formula: C23H28NO3+
SMILES:   O1CCCC1C[NH+]1CC(C(=O)c2ccccc2)C(O)(CC1)c1ccccc1
InChI:   InChI=1/C23H27NO3/c25-22(18-8-3-1-4-9-18)21-17-24(16-20-12-7-15-27-20)14-13-23(21,26)19-10-5-2-6-11-19/h1-6,8-11,20-21,26H,7,12-17H2/p+1/t20-,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -3.93076  SlogP: 2.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131765  Sterimol/B1: 2.22254  Sterimol/B2: 3.49894  Sterimol/B3: 4.59197
  Sterimol/B4: 8.43611  Sterimol/L: 16.0576 
 
 Surface and Volume Properties
  Accessible surface: 611.878  Positive charged surface: 464.844  Negative charged surface: 147.034  Volume: 374.125
  Hydrophobic surface: 558.877  Hydrophilic surface: 53.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00862623
CHEMDIV-ZINC01094876