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PUBCHEM-ZINC05976655

 MMsINC code: MMs03472101
Type: Ionized
Formula: C26H23NO4-2
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(=O)[O-])C(C
)(C)C
InChI:   InChI=1/C26H25NO4/c1-26(2,3)18-13-17(12-15-8-10-16(11-9-15)24(28)29)23-20(14-18)22(25(30)31)19-6-4-5-7-21(19)27-23/h4-12,18H,13-14H2,1-3H3,(H,28,29)(H,30,31)/p-2/b17-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.4848  SlogP: 3.11087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799119  Sterimol/B1: 2.14566  Sterimol/B2: 3.14368  Sterimol/B3: 5.12445
  Sterimol/B4: 9.11963  Sterimol/L: 17.7033 
 
 Surface and Volume Properties
  Accessible surface: 666.67  Positive charged surface: 347.266  Negative charged surface: 314.034  Volume: 402.625
  Hydrophobic surface: 447.118  Hydrophilic surface: 219.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03472100
PUBCHEM-ZINC05976655