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PUBCHEM-ZINC00801085

 MMsINC code: MMs02738477
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc(C(NC(=O)CCC)c2ccc(OC)cc2)c(O)c2ncccc12
InChI:   InChI=1/C21H21ClN2O3/c1-3-5-18(25)24-19(13-7-9-14(27-2)10-8-13)16-12-17(22)15-6-4-11-23-20(15)21(16)26/h4,6-12,19,26H,3,5H2,1-2H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.03452  SlogP: 4.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189944  Sterimol/B1: 4.54052  Sterimol/B2: 4.57961  Sterimol/B3: 5.05209
  Sterimol/B4: 9.85908  Sterimol/L: 15.6556 
 
 Surface and Volume Properties
  Accessible surface: 649.063  Positive charged surface: 410.824  Negative charged surface: 232.461  Volume: 359.875
  Hydrophobic surface: 535.433  Hydrophilic surface: 113.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.