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NCID-ZINC05438327

 MMsINC code: MMs02462463
Type: Neutral
Formula: C23H19BrO9
SMILES:   BrCC(=O)C1(O)CC(OC(=O)C)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O
)c2O
InChI:   InChI=1/C23H19BrO9/c1-9(25)33-13-7-23(31,14(26)8-24)6-11-16(13)22(30)18-17(20(11)28)19(27)10-4-3-5-12(32-2)15(10)21(18)29/h3-5,13,28,30-31H,6-8H2,1-2H3/t13-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.3 g/mol  logS: -5.20855  SlogP: 2.22277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689169  Sterimol/B1: 2.23174  Sterimol/B2: 2.44956  Sterimol/B3: 7.05613
  Sterimol/B4: 9.76665  Sterimol/L: 15.6682 
 
 Surface and Volume Properties
  Accessible surface: 670.475  Positive charged surface: 393.421  Negative charged surface: 277.054  Volume: 403.25
  Hydrophobic surface: 390.477  Hydrophilic surface: 279.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.