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PUBCHEM-ZINC01858503

 MMsINC code: MMs02828406
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1cc2c3c(n(c2cc1)C1OCC(O)C(O)C1O)c1[nH]c2c(c1cc3)cccc2
InChI:   InChI=1/C23H19BrN2O4/c24-11-5-8-17-15(9-11)14-7-6-13-12-3-1-2-4-16(12)25-19(13)20(14)26(17)23-22(29)21(28)18(27)10-30-23/h1-9,18,21-23,25,27-29H,10H2/t18-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -6.20703  SlogP: 3.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712642  Sterimol/B1: 3.8506  Sterimol/B2: 4.18788  Sterimol/B3: 4.88541
  Sterimol/B4: 8.50238  Sterimol/L: 15.1332 
 
 Surface and Volume Properties
  Accessible surface: 649.471  Positive charged surface: 320.625  Negative charged surface: 306.523  Volume: 383.625
  Hydrophobic surface: 521.651  Hydrophilic surface: 127.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.