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IFLAB-ZINC04339826

 MMsINC code: MMs02044047
Type: Ionized
Formula: C23H27N2O5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(=O)/C/1=C/c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5/c1-29-17-4-2-3-16(13-17)14-21-22(28)18-5-6-20(27)19(23(18)30-21)15-25-9-7-24(8-10-25)11-12-26/h2-6,13-14,26-27H,7-12,15H2,1H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -3.92817  SlogP: 0.9762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114288  Sterimol/B1: 2.23096  Sterimol/B2: 2.54047  Sterimol/B3: 6.21928
  Sterimol/B4: 10.7364  Sterimol/L: 16.7643 
 
 Surface and Volume Properties
  Accessible surface: 703.795  Positive charged surface: 529.535  Negative charged surface: 174.26  Volume: 397.75
  Hydrophobic surface: 563.6  Hydrophilic surface: 140.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02044046
IFLAB-ZINC04339826