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BACHEM-ZINC01731934

 MMsINC code: MMs00482609
Type: Ionized
Formula: C7H15ClNO+
SMILES:   ClCC(=O)C([NH3+])CC(C)C
InChI:   InChI=1/C7H14ClNO/c1-5(2)3-6(9)7(10)4-8/h5-6H,3-4,9H2,1-2H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.656 g/mol  logS: -1.91356  SlogP: 0.4509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217408  Sterimol/B1: 2.55937  Sterimol/B2: 2.59424  Sterimol/B3: 4.16984
  Sterimol/B4: 4.79992  Sterimol/L: 11.6284 
 
 Surface and Volume Properties
  Accessible surface: 366.308  Positive charged surface: 233.761  Negative charged surface: 132.547  Volume: 167.875
  Hydrophobic surface: 173.903  Hydrophilic surface: 192.405
 
 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:


MMs00482608
BACHEM-ZINC01731934