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ENAMINE-ZINC03219455

 MMsINC code: MMs01312443
Type: Neutral
Formula: C19H16Cl2N2O4
SMILES:   Clc1cc(NC(=O)COC(=O)C(Oc2ccc(Cl)cc2)(C)C)c(cc1)C#N
InChI:   InChI=1/C19H16Cl2N2O4/c1-19(2,27-15-7-5-13(20)6-8-15)18(25)26-11-17(24)23-16-9-14(21)4-3-12(16)10-22/h3-9H,11H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.253 g/mol  logS: -6.31379  SlogP: 4.20438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754501  Sterimol/B1: 3.1823  Sterimol/B2: 3.75618  Sterimol/B3: 5.54222
  Sterimol/B4: 7.60311  Sterimol/L: 18.0343 
 
 Surface and Volume Properties
  Accessible surface: 663.346  Positive charged surface: 302.841  Negative charged surface: 360.505  Volume: 350.125
  Hydrophobic surface: 492.888  Hydrophilic surface: 170.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.