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PUBCHEM-ZINC02507943

 MMsINC code: MMs02890671
Type: Ionized
Formula: C7H9ClNO3-
SMILES:   ClCC(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.606 g/mol  logS: -1.23107  SlogP: -1.0339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167448  Sterimol/B1: 2.27002  Sterimol/B2: 2.77821  Sterimol/B3: 3.63766
  Sterimol/B4: 6.28877  Sterimol/L: 10.6404 
 
 Surface and Volume Properties
  Accessible surface: 356.859  Positive charged surface: 180.617  Negative charged surface: 176.242  Volume: 158.75
  Hydrophobic surface: 176.323  Hydrophilic surface: 180.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02890670
PUBCHEM-ZINC02507943