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PUBCHEM-ZINC00625341

 MMsINC code: MMs02715069
Type: Neutral
Formula: C17H16Cl2N2O4
SMILES:   Clc1cc(Cl)cc(C2C(C(OCC)=O)=C(OC(N)=C2C#N)C)c1OC
InChI:   InChI=1/C17H16Cl2N2O4/c1-4-24-17(22)13-8(2)25-16(21)11(7-20)14(13)10-5-9(18)6-12(19)15(10)23-3/h5-6,14H,4,21H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.231 g/mol  logS: -5.33269  SlogP: 3.64678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322889  Sterimol/B1: 4.65818  Sterimol/B2: 5.60147  Sterimol/B3: 6.20326
  Sterimol/B4: 6.70466  Sterimol/L: 13.3238 
 
 Surface and Volume Properties
  Accessible surface: 590.628  Positive charged surface: 301.971  Negative charged surface: 288.657  Volume: 328.25
  Hydrophobic surface: 423.928  Hydrophilic surface: 166.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.