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CHEMDIV-ZINC04279914

 MMsINC code: MMs00933038
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1ccc(N2OC3C(C2c2ccccc2)C(=O)N(CCCC)C3=O)cc1
InChI:   InChI=1/C21H21ClN2O3/c1-2-3-13-23-20(25)17-18(14-7-5-4-6-8-14)24(27-19(17)21(23)26)16-11-9-15(22)10-12-16/h4-12,17-19H,2-3,13H2,1H3/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.38435  SlogP: 4.0821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186449  Sterimol/B1: 2.81625  Sterimol/B2: 5.51353  Sterimol/B3: 6.54529
  Sterimol/B4: 6.73737  Sterimol/L: 14.9585 
 
 Surface and Volume Properties
  Accessible surface: 631.484  Positive charged surface: 354.257  Negative charged surface: 277.227  Volume: 359.625
  Hydrophobic surface: 533.763  Hydrophilic surface: 97.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.