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CHEMBLOCK-ZINC03624340

 MMsINC code: MMs00538672
Type: Ionized
Formula: C26H26NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C26H27NO4/c1-2-17-31-22-15-13-19(14-16-22)23(18-24(28)29)27-26(30)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23,25H,2,17-18H2,1H3,(H,27,30)(H,28,29)/p-1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.497 g/mol  logS: -5.72041  SlogP: 3.7003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903997  Sterimol/B1: 4.09741  Sterimol/B2: 4.5657  Sterimol/B3: 4.97285
  Sterimol/B4: 8.46413  Sterimol/L: 19.8449 
 
 Surface and Volume Properties
  Accessible surface: 739.511  Positive charged surface: 437.339  Negative charged surface: 302.173  Volume: 421
  Hydrophobic surface: 599.233  Hydrophilic surface: 140.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00538671
CHEMBLOCK-ZINC03624340