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PUBCHEM-ZINC02013892

 MMsINC code: MMs02850784
Type: Ionized
Formula: C10H17Cl2N2O4-
SMILES:   ClCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CCCl
InChI:   InChI=1/C10H18Cl2N2O4/c11-1-3-13(4-2-12)5-6-14(7-9(15)16)8-10(17)18/h1-8H2,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.162 g/mol  logS: -1.40507  SlogP: -3.8493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240888  Sterimol/B1: 4.33369  Sterimol/B2: 5.17064  Sterimol/B3: 5.1712
  Sterimol/B4: 5.50298  Sterimol/L: 11.5677 
 
 Surface and Volume Properties
  Accessible surface: 515.996  Positive charged surface: 246.808  Negative charged surface: 269.188  Volume: 261.375
  Hydrophobic surface: 196.505  Hydrophilic surface: 319.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02850783
PUBCHEM-ZINC02013892