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NCID-ZINC05438330

 MMsINC code: MMs02462464
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.84 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: 0.0356047  Sterimol/B1: 2.21938  Sterimol/B2: 2.34055  Sterimol/B3: 4.1672
  Sterimol/B4: 10.0906  Sterimol/L: 18.4065 
 
 Surface and Volume Properties
  Accessible surface: 688.333  Positive charged surface: 396.493  Negative charged surface: 291.84  Volume: 406.375
  Hydrophobic surface: 395.021  Hydrophilic surface: 293.312
 
 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.