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NCID-ZINC01673003

 MMsINC code: MMs02309002
Type: Neutral
Formula: C9H18BrNO
SMILES:   BrC(C(=O)NCCCCCC)C
InChI:   InChI=1/C9H18BrNO/c1-3-4-5-6-7-11-9(12)8(2)10/h8H,3-7H2,1-2H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.11253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.153 g/mol  logS: -3.25849  SlogP: 2.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412615  Sterimol/B1: 2.64302  Sterimol/B2: 2.97883  Sterimol/B3: 3.61757
  Sterimol/B4: 4.38529  Sterimol/L: 15.6974 
 
 Surface and Volume Properties
  Accessible surface: 462.483  Positive charged surface: 293.433  Negative charged surface: 169.051  Volume: 212.875
  Hydrophobic surface: 293.167  Hydrophilic surface: 169.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.