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IBS-ZINC00532947

MMsINC code: MMs01748419

Type: Neutral
Formula: C11H9BrClNO
SMILES:   BrC(C(=O)c1c2cc(Cl)ccc2[nH]c1)C
InChI:   InChI=1/C11H9BrClNO/c1-6(12)11(15)9-5-14-10-3-2-7(13)4-8(9)10/h2-6,14H,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.556 g/mol  logS: -4.13472  SlogP: 4.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514257  Sterimol/B1: 2.09134  Sterimol/B2: 4.29237  Sterimol/B3: 4.42386
  Sterimol/B4: 4.84615  Sterimol/L: 12.4824 
 
 Surface and Volume Properties
  Accessible surface: 431.424  Positive charged surface: 153.803  Negative charged surface: 271.938  Volume: 220
  Hydrophobic surface: 263.146  Hydrophilic surface: 168.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.