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NCID-ZINC01556920

 MMsINC code: MMs02220248
Type: Neutral
Formula: C9H17Cl2N2O4P
SMILES:   ClCCN(P1(OCC(N1)C(OCC)=O)=O)CCCl
InChI:   InChI=1/C9H17Cl2N2O4P/c1-2-16-9(14)8-7-17-18(15,12-8)13(5-3-10)6-4-11/h8H,2-7H2,1H3,(H,12,15)/t8-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.125 g/mol  logS: -1.24176  SlogP: 0.3554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577414  Sterimol/B1: 2.59985  Sterimol/B2: 3.9468  Sterimol/B3: 4.33067
  Sterimol/B4: 5.73969  Sterimol/L: 16.206 
 
 Surface and Volume Properties
  Accessible surface: 529.434  Positive charged surface: 286.032  Negative charged surface: 243.402  Volume: 260.875
  Hydrophobic surface: 270.039  Hydrophilic surface: 259.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.