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PUBCHEM-ZINC05828586

 MMsINC code: MMs03404025
Type: Neutral
Formula: C7H15ClN2O
SMILES:   ClCC(=O)C(N)CCCCN
InChI:   InChI=1/C7H15ClN2O/c8-5-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.663 g/mol  logS: -0.6752  SlogP: 0.2506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080904  Sterimol/B1: 2.57921  Sterimol/B2: 3.21811  Sterimol/B3: 3.78545
  Sterimol/B4: 3.82565  Sterimol/L: 13.7434 
 
 Surface and Volume Properties
  Accessible surface: 395.853  Positive charged surface: 262.933  Negative charged surface: 132.92  Volume: 174.875
  Hydrophobic surface: 176.831  Hydrophilic surface: 219.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03404026
PUBCHEM-ZINC05828586