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NCID-ZINC05492744

 MMsINC code: MMs02466175
Type: Neutral
Formula: C29H30NO7+
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(O)C1[n+]1cc(cc(c1)CCC
)C(=O)C
InChI:   InChI=1/C29H30NO7/c1-3-10-20-15-23(19(2)31)17-30(16-20)27-25(32)26(37-29(34)22-13-8-5-9-14-22)24(36-27)18-35-28(33)21-11-6-4-7-12-21/h4-9,11-17,24-27,32H,3,10,18H2,1-2H3/q+1/t24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.559 g/mol  logS: -5.82135  SlogP: 3.56557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580721  Sterimol/B1: 3.45452  Sterimol/B2: 4.57254  Sterimol/B3: 6.63338
  Sterimol/B4: 10.9507  Sterimol/L: 17.5183 
 
 Surface and Volume Properties
  Accessible surface: 832.738  Positive charged surface: 507.533  Negative charged surface: 325.205  Volume: 480.125
  Hydrophobic surface: 648.379  Hydrophilic surface: 184.359
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02466176
NCID-ZINC05492744