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CHEMDIV-ZINC04920496

 MMsINC code: MMs00967562
Type: Neutral
Formula: C20H18Cl2N2O3
SMILES:   Clc1cc(N(C(=O)Cc2c3cc(Cl)ccc3[nH]c2C(O)=O)CCC)ccc1
InChI:   InChI=1/C20H18Cl2N2O3/c1-2-8-24(14-5-3-4-12(21)9-14)18(25)11-16-15-10-13(22)6-7-17(15)23-19(16)20(26)27/h3-7,9-10,23H,2,8,11H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.281 g/mol  logS: -5.72013  SlogP: 5.15857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256253  Sterimol/B1: 2.4724  Sterimol/B2: 2.71948  Sterimol/B3: 7.01413
  Sterimol/B4: 9.12003  Sterimol/L: 14.4761 
 
 Surface and Volume Properties
  Accessible surface: 645.503  Positive charged surface: 307.294  Negative charged surface: 334.13  Volume: 358
  Hydrophobic surface: 499.288  Hydrophilic surface: 146.215
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00967563
CHEMDIV-ZINC04920496