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NCID-ZINC01859431

 MMsINC code: MMs02373119
Type: Ionized
Formula: C26H25O3-
SMILES:   O=C(CC(C(C(=O)[O-])c1ccccc1)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C26H26O3/c1-18(2)19-13-15-20(16-14-19)23(17-24(27)21-9-5-3-6-10-21)25(26(28)29)22-11-7-4-8-12-22/h3-16,18,23,25H,17H2,1-2H3,(H,28,29)/p-1/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.483 g/mol  logS: -6.74022  SlogP: 4.7003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14572  Sterimol/B1: 2.54437  Sterimol/B2: 3.46866  Sterimol/B3: 4.07245
  Sterimol/B4: 11.3547  Sterimol/L: 16.4653 
 
 Surface and Volume Properties
  Accessible surface: 677.929  Positive charged surface: 389.799  Negative charged surface: 288.13  Volume: 401.375
  Hydrophobic surface: 548.927  Hydrophilic surface: 129.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02373118
NCID-ZINC01859431