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PUBCHEM-ZINC05581722

 MMsINC code: MMs03313545
Type: Neutral
Formula: C27H23N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2c(c3c(c4c5c([nH]c24)cccc5)C(=O)N(C)
C3=O)c2c1cccc2
InChI:   InChI=1/C27H23N3O7/c1-29-25(35)18-16-11-6-2-4-8-13(11)28-20(16)21-17(19(18)26(29)36)12-7-3-5-9-14(12)30(21)27-24(34)23(33)22(32)15(10-31)37-27/h2-9,15,22-24,27-28,31-34H,10H2,1H3/t15-,22+,23+,24-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.495 g/mol  logS: -5.46395  SlogP: 1.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104316  Sterimol/B1: 4.58218  Sterimol/B2: 4.69567  Sterimol/B3: 5.31418
  Sterimol/B4: 10.3154  Sterimol/L: 15.8641 
 
 Surface and Volume Properties
  Accessible surface: 714.242  Positive charged surface: 445.56  Negative charged surface: 247.471  Volume: 436.875
  Hydrophobic surface: 485.586  Hydrophilic surface: 228.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03313546
PUBCHEM-ZINC05581722