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IBS-ZINC06624513

 MMsINC code: MMs01958616
Type: Ionized
Formula: C24H29N2O5-
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(CC(C)C)C(=O)[O-])C2c1ccccc1
InChI:   InChI=1/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/p-1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -5.13448  SlogP: 2.62097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147841  Sterimol/B1: 3.3507  Sterimol/B2: 5.84611  Sterimol/B3: 6.19152
  Sterimol/B4: 6.51599  Sterimol/L: 17.141 
 
 Surface and Volume Properties
  Accessible surface: 713.482  Positive charged surface: 495.089  Negative charged surface: 218.393  Volume: 418.75
  Hydrophobic surface: 561.652  Hydrophilic surface: 151.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01958615
IBS-ZINC06624513