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NCID-ZINC05641820

 MMsINC code: MMs02482528
Type: Neutral
Formula: C19H25BrO7
SMILES:   BrC1CC2(C(OC3C4(OC4)C2(C)C(OC(=O)C)C3O)C=C1C)COC(=O)C
InChI:   InChI=1/C19H25BrO7/c1-9-5-13-18(6-12(9)20,7-24-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-25-19/h5,12-16,23H,6-8H2,1-4H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=176.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.306 g/mol  logS: -3.14676  SlogP: 1.9182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.669767  Sterimol/B1: 3.07529  Sterimol/B2: 3.27266  Sterimol/B3: 6.70867
  Sterimol/B4: 7.95135  Sterimol/L: 11.592 
 
 Surface and Volume Properties
  Accessible surface: 579.143  Positive charged surface: 305.141  Negative charged surface: 274.001  Volume: 361.875
  Hydrophobic surface: 366.599  Hydrophilic surface: 212.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.