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IFLAB-ZINC04279517

 MMsINC code: MMs02035547
Type: Ionized
Formula: C13H21BrNO3+
SMILES:   Brc1ccc(OCC(O)C[NH2+]C(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/p+1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.219 g/mol  logS: -2.3921  SlogP: 0.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693567  Sterimol/B1: 2.25766  Sterimol/B2: 3.01278  Sterimol/B3: 4.35219
  Sterimol/B4: 6.16124  Sterimol/L: 17.4904 
 
 Surface and Volume Properties
  Accessible surface: 554.323  Positive charged surface: 349.023  Negative charged surface: 205.301  Volume: 280.125
  Hydrophobic surface: 445.998  Hydrophilic surface: 108.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02035546
IFLAB-ZINC04279517