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IBS-ZINC04084756

 MMsINC code: MMs01879307
Type: Ionized
Formula: C26H28NO4+
SMILES:   O1c2c(C=C(\C=C/3\Oc4c(ccc(O)c4C[NH+]4CCCCC4C)C\3=O)C1C)cccc2
InChI:   InChI=1/C26H27NO4/c1-16-7-5-6-12-27(16)15-21-22(28)11-10-20-25(29)24(31-26(20)21)14-19-13-18-8-3-4-9-23(18)30-17(19)2/h3-4,8-11,13-14,16-17,28H,5-7,12,15H2,1-2H3/p+1/b24-14-/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.513 g/mol  logS: -6.1568  SlogP: 3.9394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186609  Sterimol/B1: 2.20196  Sterimol/B2: 4.16142  Sterimol/B3: 6.66186
  Sterimol/B4: 7.8927  Sterimol/L: 16.0703 
 
 Surface and Volume Properties
  Accessible surface: 633.056  Positive charged surface: 413.692  Negative charged surface: 219.364  Volume: 414.125
  Hydrophobic surface: 492.831  Hydrophilic surface: 140.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01879306
IBS-ZINC04084756