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CHEMBLOCK-ZINC03627048

 MMsINC code: MMs00539043
Type: Ionized
Formula: C23H28NO4-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H29NO4/c1-5-16-6-12-19(13-7-16)28-15-21(25)24-20(14-22(26)27)17-8-10-18(11-9-17)23(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,25)(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -6.52266  SlogP: 3.01827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533258  Sterimol/B1: 2.7637  Sterimol/B2: 3.09597  Sterimol/B3: 4.74399
  Sterimol/B4: 9.86489  Sterimol/L: 19.8455 
 
 Surface and Volume Properties
  Accessible surface: 707.929  Positive charged surface: 441.903  Negative charged surface: 266.026  Volume: 391.625
  Hydrophobic surface: 516.46  Hydrophilic surface: 191.469
 
 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:


MMs00539042
CHEMBLOCK-ZINC03627048