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PUBCHEM-ZINC02775233

 MMsINC code: MMs02922351
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc(ccc1)C1NC(=O)NC(=C)C1C(OCCOc1ccccc1)=O
InChI:   InChI=1/C20H19ClN2O4/c1-13-17(19(24)27-11-10-26-16-8-3-2-4-9-16)18(23-20(25)22-13)14-6-5-7-15(21)12-14/h2-9,12,17-18H,1,10-11H2,(H2,22,23,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.82651  SlogP: 3.5415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0892008  Sterimol/B1: 3.41339  Sterimol/B2: 3.50891  Sterimol/B3: 5.95276
  Sterimol/B4: 6.3488  Sterimol/L: 17.9957 
 
 Surface and Volume Properties
  Accessible surface: 647.376  Positive charged surface: 356.954  Negative charged surface: 290.422  Volume: 351.125
  Hydrophobic surface: 507.863  Hydrophilic surface: 139.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.