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PUBCHEM-ZINC03652263

 MMsINC code: MMs03034409
Type: Ionized
Formula: C7H15BrNO+
SMILES:   BrCC(=O)C([NH3+])C(CC)C
InChI:   InChI=1/C7H14BrNO/c1-3-5(2)7(9)6(10)4-8/h5,7H,3-4,9H2,1-2H3/p+1/t5-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.107 g/mol  logS: -1.92836  SlogP: 0.607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.328328  Sterimol/B1: 2.52455  Sterimol/B2: 3.1146  Sterimol/B3: 3.97663
  Sterimol/B4: 4.94146  Sterimol/L: 10.9265 
 
 Surface and Volume Properties
  Accessible surface: 377.181  Positive charged surface: 220.952  Negative charged surface: 156.229  Volume: 179.25
  Hydrophobic surface: 172.39  Hydrophilic surface: 204.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs03034408
PUBCHEM-ZINC03652263