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ENAMINE-ZINC02662906

 MMsINC code: MMs01283420
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C21H21ClN2O3/c1-13(2)11-18(19(25)23-12-14-7-9-15(22)10-8-14)24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10,13,18H,11-12H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -6.16891  SlogP: 3.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105084  Sterimol/B1: 2.83912  Sterimol/B2: 2.97433  Sterimol/B3: 5.35969
  Sterimol/B4: 7.13951  Sterimol/L: 19.1283 
 
 Surface and Volume Properties
  Accessible surface: 656.264  Positive charged surface: 342.734  Negative charged surface: 313.531  Volume: 361
  Hydrophobic surface: 524.897  Hydrophilic surface: 131.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.