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CHEMBRIDGE-ZINC01154758

 MMsINC code: MMs00673629
Type: Ionized
Formula: C27H32FN2O5+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1cc(C)c(OCC
)cc1
InChI:   InChI=1/C27H31FN2O5/c1-3-35-22-10-7-20(17-18(22)2)25(31)23-24(19-5-8-21(28)9-6-19)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17,24,32H,3-4,11-16H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.56 g/mol  logS: -5.06239  SlogP: 2.51182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169573  Sterimol/B1: 2.43651  Sterimol/B2: 5.44772  Sterimol/B3: 5.97654
  Sterimol/B4: 12.138  Sterimol/L: 17.3682 
 
 Surface and Volume Properties
  Accessible surface: 797.792  Positive charged surface: 551.052  Negative charged surface: 246.74  Volume: 464.875
  Hydrophobic surface: 627.732  Hydrophilic surface: 170.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00673625
CHEMBRIDGE-ZINC01154758