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BACHEM-ZINC00621987

 MMsINC code: MMs00482131
Type: Ionized
Formula: C24H26NO5-
SMILES:   O(C(C)(C)C)C1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C24H27NO5/c1-24(2,3)30-15-12-21(22(26)27)25(13-15)23(28)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,27)/p-1/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -5.71782  SlogP: 2.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706252  Sterimol/B1: 3.1468  Sterimol/B2: 4.51742  Sterimol/B3: 4.86223
  Sterimol/B4: 8.3019  Sterimol/L: 17.5593 
 
 Surface and Volume Properties
  Accessible surface: 684.405  Positive charged surface: 396.778  Negative charged surface: 277.806  Volume: 398.375
  Hydrophobic surface: 527.513  Hydrophilic surface: 156.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00482130
BACHEM-ZINC00621987