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IFLAB-ZINC04279518

 MMsINC code: MMs02035548
Type: Neutral
Formula: C13H20BrNO3
SMILES:   Brc1ccc(OCC(O)CNC(CC)CO)cc1
InChI:   InChI=1/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-10(14)4-6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.211 g/mol  logS: -2.41649  SlogP: 1.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617946  Sterimol/B1: 2.0588  Sterimol/B2: 2.85223  Sterimol/B3: 4.16842
  Sterimol/B4: 5.85573  Sterimol/L: 17.3313 
 
 Surface and Volume Properties
  Accessible surface: 548.719  Positive charged surface: 330.894  Negative charged surface: 217.825  Volume: 274.625
  Hydrophobic surface: 426.424  Hydrophilic surface: 122.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02035549
IFLAB-ZINC04279518