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NCID-ZINC05161351

 MMsINC code: MMs02445585
Type: Neutral
Formula: C18H18Cl2N2O7
SMILES:   Clc1cc(OCC(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)=O)ccc1Cl
InChI:   InChI=1/C18H18Cl2N2O7/c1-9-6-22(18(26)21-17(9)25)15-5-13(23)14(29-15)7-28-16(24)8-27-10-2-3-11(19)12(20)4-10/h2-4,6,13-15,23H,5,7-8H2,1H3,(H,21,25,26)/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.255 g/mol  logS: -4.21692  SlogP: 1.8469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523281  Sterimol/B1: 2.19502  Sterimol/B2: 2.53105  Sterimol/B3: 5.86785
  Sterimol/B4: 8.99345  Sterimol/L: 19.8113 
 
 Surface and Volume Properties
  Accessible surface: 698.519  Positive charged surface: 373.913  Negative charged surface: 324.606  Volume: 364.75
  Hydrophobic surface: 492.859  Hydrophilic surface: 205.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.