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IBS-ZINC02288995

 MMsINC code: MMs01824534
Type: Ionized
Formula: C24H30NO4-
SMILES:   Oc1cc(N(CCCCC)CCCCC)ccc1C(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C24H31NO4/c1-3-5-9-15-25(16-10-6-4-2)18-13-14-21(22(26)17-18)23(27)19-11-7-8-12-20(19)24(28)29/h7-8,11-14,17,26H,3-6,9-10,15-16H2,1-2H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.507 g/mol  logS: -6.37184  SlogP: 4.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804555  Sterimol/B1: 2.32202  Sterimol/B2: 3.87621  Sterimol/B3: 4.95363
  Sterimol/B4: 12.7549  Sterimol/L: 18.2033 
 
 Surface and Volume Properties
  Accessible surface: 729.205  Positive charged surface: 463.263  Negative charged surface: 265.941  Volume: 408.75
  Hydrophobic surface: 550.865  Hydrophilic surface: 178.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01824533
IBS-ZINC02288995