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ENAMINE-ZINC02451947

 MMsINC code: MMs01251142
Type: Ionized
Formula: C9H17BrNO+
SMILES:   BrCC[NH2+]CC1CCCCC1=O
InChI:   InChI=1/C9H16BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8,11H,1-7H2/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.87078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.145 g/mol  logS: -1.46397  SlogP: 0.704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744709  Sterimol/B1: 2.76248  Sterimol/B2: 3.07714  Sterimol/B3: 3.2073
  Sterimol/B4: 4.75183  Sterimol/L: 13.8435 
 
 Surface and Volume Properties
  Accessible surface: 424.071  Positive charged surface: 280.234  Negative charged surface: 143.837  Volume: 204.625
  Hydrophobic surface: 280.628  Hydrophilic surface: 143.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01251141
ENAMINE-ZINC02451947