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ENAMINE-ZINC03462538

 MMsINC code: MMs01457971
Type: Neutral
Formula: C20H21ClN2O4
SMILES:   Clc1cc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1
InChI:   InChI=1/C20H21ClN2O4/c1-13(2)18(23-19(25)14-7-4-3-5-8-14)20(26)27-12-17(24)22-16-10-6-9-15(21)11-16/h3-11,13,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.851 g/mol  logS: -5.40065  SlogP: 3.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241427  Sterimol/B1: 2.68761  Sterimol/B2: 2.76044  Sterimol/B3: 3.75993
  Sterimol/B4: 6.69978  Sterimol/L: 21.2937 
 
 Surface and Volume Properties
  Accessible surface: 656.008  Positive charged surface: 357.904  Negative charged surface: 298.104  Volume: 357.25
  Hydrophobic surface: 529.134  Hydrophilic surface: 126.874
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.