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NCID-ZINC01698586

 MMsINC code: MMs02328855
Type: Neutral
Formula: C19H24Cl2N3O4P
SMILES:   ClCCN(P(Oc1ccccc1)(=O)Nc1ccc(cc1)CC(N)C(O)=O)CCCl
InChI:   InChI=1/C19H24Cl2N3O4P/c20-10-12-24(13-11-21)29(27,28-17-4-2-1-3-5-17)23-16-8-6-15(7-9-16)14-18(22)19(25)26/h1-9,18H,10-14,22H2,(H,23,27)(H,25,26)/t18-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.298 g/mol  logS: -3.60571  SlogP: 2.94937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957849  Sterimol/B1: 3.93001  Sterimol/B2: 4.67019  Sterimol/B3: 5.02988
  Sterimol/B4: 6.27851  Sterimol/L: 18.7855 
 
 Surface and Volume Properties
  Accessible surface: 665.835  Positive charged surface: 348.144  Negative charged surface: 317.691  Volume: 397
  Hydrophobic surface: 357.2  Hydrophilic surface: 308.635
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.