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ACROSORGANICS-ZINC02555095

 MMsINC code: MMs00014189
Type: Ionized
Formula: C23H26NO5-
SMILES:   O(C(C)(C)C)C(C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-])C
InChI:   InChI=1/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)/p-1/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -5.80041  SlogP: 2.8472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074794  Sterimol/B1: 2.5586  Sterimol/B2: 4.31098  Sterimol/B3: 6.25181
  Sterimol/B4: 7.36082  Sterimol/L: 17.4494 
 
 Surface and Volume Properties
  Accessible surface: 676.137  Positive charged surface: 390.914  Negative charged surface: 276.481  Volume: 391.375
  Hydrophobic surface: 510.387  Hydrophilic surface: 165.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00014188
ACROSORGANICS-ZINC02555095