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IFLAB-ZINC04339650

 MMsINC code: MMs02043899
Type: Ionized
Formula: C24H28NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)9-8-18-23(27)22(30-24(18)19)11-16-6-7-17(28-2)12-21(16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/p+1/b22-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.09028  SlogP: 3.1068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119682  Sterimol/B1: 2.26155  Sterimol/B2: 2.48481  Sterimol/B3: 5.30237
  Sterimol/B4: 10.7971  Sterimol/L: 15.1467 
 
 Surface and Volume Properties
  Accessible surface: 658.14  Positive charged surface: 495.741  Negative charged surface: 162.399  Volume: 403.125
  Hydrophobic surface: 534.093  Hydrophilic surface: 124.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02043898
IFLAB-ZINC04339650