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PUBCHEM-ZINC06855197

 MMsINC code: MMs03874989
Type: Ionized
Formula: C9H19BrNO+
SMILES:   BrCC[NH2+]CC1CCCCC1O
InChI:   InChI=1/C9H18BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8-9,11-12H,1-7H2/p+1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.161 g/mol  logS: -1.56978  SlogP: 0.4958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763865  Sterimol/B1: 2.45999  Sterimol/B2: 2.75178  Sterimol/B3: 3.07131
  Sterimol/B4: 6.03485  Sterimol/L: 14.0651 
 
 Surface and Volume Properties
  Accessible surface: 434.153  Positive charged surface: 300.137  Negative charged surface: 134.016  Volume: 210.75
  Hydrophobic surface: 271.393  Hydrophilic surface: 162.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03874988
PUBCHEM-ZINC06855197