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CHEMDIV-ZINC04920469

 MMsINC code: MMs00967550
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CCC)c2ccccc2C)cc1
InChI:   InChI=1/C21H21ClN2O3/c1-3-10-24(18-7-5-4-6-13(18)2)19(25)12-16-15-11-14(22)8-9-17(15)23-20(16)21(26)27/h4-9,11,23H,3,10,12H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.14631  SlogP: 4.81359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239059  Sterimol/B1: 2.14638  Sterimol/B2: 2.83118  Sterimol/B3: 6.83064
  Sterimol/B4: 8.37751  Sterimol/L: 14.2775 
 
 Surface and Volume Properties
  Accessible surface: 620.865  Positive charged surface: 332.051  Negative charged surface: 285.13  Volume: 358.125
  Hydrophobic surface: 480.929  Hydrophilic surface: 139.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00967551
CHEMDIV-ZINC04920469