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NCID-ZINC01742228

 MMsINC code: MMs02359697
Type: Neutral
Formula: C8H15ClN2O3
SMILES:   ClCC(=O)C(N)CCCC(N)C(O)=O
InChI:   InChI=1/C8H15ClN2O3/c9-4-7(12)5(10)2-1-3-6(11)8(13)14/h5-6H,1-4,10-11H2,(H,13,14)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=46.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.672 g/mol  logS: -0.67104  SlogP: -0.2962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068212  Sterimol/B1: 2.58608  Sterimol/B2: 3.22325  Sterimol/B3: 3.69905
  Sterimol/B4: 4.07226  Sterimol/L: 13.9508 
 
 Surface and Volume Properties
  Accessible surface: 433.088  Positive charged surface: 252.355  Negative charged surface: 180.733  Volume: 200.5
  Hydrophobic surface: 134.846  Hydrophilic surface: 298.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02359698
NCID-ZINC01742228