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OTAVA-ZINC00131358

MMsINC code: MMs02554338

Type: Neutral
Formula: C16H22BrNO2
SMILES:   Brc1cc(C)c(OCC(=O)NC2CCCCC2)c(c1)C
InChI:   InChI=1/C16H22BrNO2/c1-11-8-13(17)9-12(2)16(11)20-10-15(19)18-14-6-4-3-5-7-14/h8-9,14H,3-7,10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.261 g/mol  logS: -4.4903  SlogP: 3.89364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413128  Sterimol/B1: 2.16011  Sterimol/B2: 2.60801  Sterimol/B3: 3.99299
  Sterimol/B4: 7.15638  Sterimol/L: 18.0665 
 
 Surface and Volume Properties
  Accessible surface: 570.825  Positive charged surface: 340.65  Negative charged surface: 230.175  Volume: 305.375
  Hydrophobic surface: 525.739  Hydrophilic surface: 45.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.