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ALFAAESAR-ZINC02389424

 MMsINC code: MMs00023094
Type: Neutral
Formula: C8H12ClNO3
SMILES:   ClCC(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C8H12ClNO3/c9-5-7(11)10-3-1-6(2-4-10)8(12)13/h6H,1-5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=18.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.641 g/mol  logS: -0.7271  SlogP: 0.5484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117079  Sterimol/B1: 2.57717  Sterimol/B2: 2.86924  Sterimol/B3: 3.48737
  Sterimol/B4: 4.88232  Sterimol/L: 12.7775 
 
 Surface and Volume Properties
  Accessible surface: 379.723  Positive charged surface: 230.458  Negative charged surface: 149.265  Volume: 178.125
  Hydrophobic surface: 186.792  Hydrophilic surface: 192.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00023095
ALFAAESAR-ZINC02389424