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IFLAB-ZINC01737580

 MMsINC code: MMs01985314
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C24H25NO6/c1-3-4-10-20(24(28)29)25-23(27)15(2)30-17-11-12-18-19(16-8-6-5-7-9-16)14-22(26)31-21(18)13-17/h5-9,11-15,20H,3-4,10H2,1-2H3,(H,25,27)(H,28,29)/p-1/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -6.91436  SlogP: 2.04679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684076  Sterimol/B1: 3.62999  Sterimol/B2: 3.76832  Sterimol/B3: 5.86612
  Sterimol/B4: 7.37843  Sterimol/L: 20.0545 
 
 Surface and Volume Properties
  Accessible surface: 730.916  Positive charged surface: 416.768  Negative charged surface: 314.147  Volume: 405.375
  Hydrophobic surface: 501.981  Hydrophilic surface: 228.935
 
 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:


MMs01985313
IFLAB-ZINC01737580