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ENAMINE-ZINC03309255

 MMsINC code: MMs01362899
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccccc1NC(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H19ClN2O3/c22-16-6-2-4-8-19(16)24-20(25)12-27-21(26)13-9-10-18-15(11-13)14-5-1-3-7-17(14)23-18/h2,4,6,8-11,23H,1,3,5,7,12H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -5.87604  SlogP: 4.49554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990808  Sterimol/B1: 2.53619  Sterimol/B2: 2.93175  Sterimol/B3: 3.59509
  Sterimol/B4: 6.2738  Sterimol/L: 21.135 
 
 Surface and Volume Properties
  Accessible surface: 647.083  Positive charged surface: 387.292  Negative charged surface: 254.398  Volume: 350.625
  Hydrophobic surface: 543.128  Hydrophilic surface: 103.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.