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IFLAB-ZINC04339680

 MMsINC code: MMs02043929
Type: Ionized
Formula: C24H26NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C24H25NO5/c1-15-9-11-25(12-10-15)14-19-20(26)8-7-18-22(27)21(30-23(18)19)13-16-3-5-17(6-4-16)24(28)29-2/h3-8,13,15,26H,9-12,14H2,1-2H3/p+1/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -5.6847  SlogP: 2.8762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612855  Sterimol/B1: 3.09128  Sterimol/B2: 3.15683  Sterimol/B3: 4.55835
  Sterimol/B4: 10.292  Sterimol/L: 17.2032 
 
 Surface and Volume Properties
  Accessible surface: 705.132  Positive charged surface: 509.268  Negative charged surface: 195.864  Volume: 396.125
  Hydrophobic surface: 557.107  Hydrophilic surface: 148.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02043928
IFLAB-ZINC04339680