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PUBCHEM-ZINC00278761

 MMsINC code: MMs02649490
Type: Neutral
Formula: C14H19BrN2O3
SMILES:   Brc1cc(cc(OC)c1O)CN1CC(CCC1)C(=O)N
InChI:   InChI=1/C14H19BrN2O3/c1-20-12-6-9(5-11(15)13(12)18)7-17-4-2-3-10(8-17)14(16)19/h5-6,10,18H,2-4,7-8H2,1H3,(H2,16,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.221 g/mol  logS: -2.62257  SlogP: 2.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972208  Sterimol/B1: 2.20406  Sterimol/B2: 2.95512  Sterimol/B3: 4.29657
  Sterimol/B4: 8.64088  Sterimol/L: 14.9049 
 
 Surface and Volume Properties
  Accessible surface: 538.896  Positive charged surface: 358.361  Negative charged surface: 180.535  Volume: 285.125
  Hydrophobic surface: 385.208  Hydrophilic surface: 153.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02649491
PUBCHEM-ZINC00278761