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NCID-ZINC01731936

 MMsINC code: MMs02354724
Type: Ionized
Formula: C7H17ClN2O+2
SMILES:   ClCC(=O)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C7H15ClN2O/c8-5-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/p+2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.679 g/mol  logS: -0.62642  SlogP: -1.183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736996  Sterimol/B1: 3.13703  Sterimol/B2: 3.40827  Sterimol/B3: 3.41522
  Sterimol/B4: 4.66361  Sterimol/L: 12.424 
 
 Surface and Volume Properties
  Accessible surface: 400.175  Positive charged surface: 302.241  Negative charged surface: 97.9344  Volume: 181.75
  Hydrophobic surface: 163.503  Hydrophilic surface: 236.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02354723
NCID-ZINC01731936