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IBS-ZINC02133035

 MMsINC code: MMs01793375
Type: Neutral
Formula: C18H11BrO3
SMILES:   Brc1cc2cc(oc2cc1)C1=CC(Oc2c1cc(cc2)C)=O
InChI:   InChI=1/C18H11BrO3/c1-10-2-4-16-13(6-10)14(9-18(20)22-16)17-8-11-7-12(19)3-5-15(11)21-17/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.187 g/mol  logS: -7.71105  SlogP: 4.67171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663934  Sterimol/B1: 1.969  Sterimol/B2: 3.0974  Sterimol/B3: 4.10317
  Sterimol/B4: 9.33851  Sterimol/L: 15.6412 
 
 Surface and Volume Properties
  Accessible surface: 543.644  Positive charged surface: 239.741  Negative charged surface: 298.5  Volume: 289
  Hydrophobic surface: 468.113  Hydrophilic surface: 75.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.