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NCID-ZINC05492741

 MMsINC code: MMs02466171
Type: Neutral
Formula: C27H26NO7+
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(O)C1[n+]1cc(cc(c1)C)C
(=O)C
InChI:   InChI=1/C27H26NO7/c1-17-13-21(18(2)29)15-28(14-17)25-23(30)24(35-27(32)20-11-7-4-8-12-20)22(34-25)16-33-26(31)19-9-5-3-6-10-19/h3-15,22-25,30H,16H2,1-2H3/q+1/t22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.505 g/mol  logS: -4.79091  SlogP: 2.92152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647292  Sterimol/B1: 2.09738  Sterimol/B2: 3.44386  Sterimol/B3: 4.50051
  Sterimol/B4: 14.485  Sterimol/L: 18.0553 
 
 Surface and Volume Properties
  Accessible surface: 767.292  Positive charged surface: 454.704  Negative charged surface: 312.587  Volume: 445.25
  Hydrophobic surface: 617.452  Hydrophilic surface: 149.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs02466172
NCID-ZINC05492741