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PUBCHEM-ZINC06855197

 MMsINC code: MMs03874988
Type: Neutral
Formula: C9H18BrNO
SMILES:   BrCCNCC1CCCCC1O
InChI:   InChI=1/C9H18BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8-9,11-12H,1-7H2/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.153 g/mol  logS: -1.59417  SlogP: 1.522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821818  Sterimol/B1: 2.46661  Sterimol/B2: 2.77174  Sterimol/B3: 3.08819
  Sterimol/B4: 6.12835  Sterimol/L: 13.9172 
 
 Surface and Volume Properties
  Accessible surface: 426.368  Positive charged surface: 287.897  Negative charged surface: 138.471  Volume: 207.75
  Hydrophobic surface: 275.35  Hydrophilic surface: 151.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03874989
PUBCHEM-ZINC06855197