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NCID-ZINC05883328

 MMsINC code: MMs02509455
Type: Ionized
Formula: C21H22Cl3N2O4-
SMILES:   ClC(Cl)(Cl)C(OC(=O)N1C(c2[nH]c3c(c2CC1C(=O)[O-])cccc3)C=C(C)
C)(C)C
InChI:   InChI=1/C21H23Cl3N2O4/c1-11(2)9-15-17-13(12-7-5-6-8-14(12)25-17)10-16(18(27)28)26(15)19(29)30-20(3,4)21(22,23)24/h5-9,15-16,25H,10H2,1-4H3,(H,27,28)/p-1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.776 g/mol  logS: -6.60403  SlogP: 4.95257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171829  Sterimol/B1: 2.57582  Sterimol/B2: 3.21466  Sterimol/B3: 5.58478
  Sterimol/B4: 9.61914  Sterimol/L: 17.0427 
 
 Surface and Volume Properties
  Accessible surface: 669.815  Positive charged surface: 316.956  Negative charged surface: 347.5  Volume: 412.5
  Hydrophobic surface: 420.264  Hydrophilic surface: 249.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02509454
NCID-ZINC05883328