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PUBCHEM-ZINC02983069

 MMsINC code: MMs02974192
Type: Neutral
Formula: C25H20ClNO3
SMILES:   Clc1ccc(cc1)C(NC(=O)COc1ccccc1)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C25H20ClNO3/c26-19-13-10-18(11-14-19)25(27-23(29)16-30-20-7-2-1-3-8-20)24-21-9-5-4-6-17(21)12-15-22(24)28/h1-15,25,28H,16H2,(H,27,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.892 g/mol  logS: -7.39385  SlogP: 5.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149187  Sterimol/B1: 3.60679  Sterimol/B2: 4.96487  Sterimol/B3: 4.97115
  Sterimol/B4: 9.21772  Sterimol/L: 17.5788 
 
 Surface and Volume Properties
  Accessible surface: 685.983  Positive charged surface: 335.098  Negative charged surface: 341.755  Volume: 391
  Hydrophobic surface: 620.797  Hydrophilic surface: 65.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.