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IFLAB-ZINC04339658

 MMsINC code: MMs02043907
Type: Ionized
Formula: C24H26NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C24H25NO5/c1-15-4-3-11-25(13-15)14-19-20(26)10-9-18-22(27)21(30-23(18)19)12-16-5-7-17(8-6-16)24(28)29-2/h5-10,12,15,26H,3-4,11,13-14H2,1-2H3/p+1/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -5.37125  SlogP: 2.8762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730879  Sterimol/B1: 2.16364  Sterimol/B2: 3.45489  Sterimol/B3: 3.90269
  Sterimol/B4: 11.2815  Sterimol/L: 17.2458 
 
 Surface and Volume Properties
  Accessible surface: 683.454  Positive charged surface: 476.306  Negative charged surface: 207.148  Volume: 395.625
  Hydrophobic surface: 527.992  Hydrophilic surface: 155.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs02043906
IFLAB-ZINC04339658