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ENAMINE-ZINC04485140

 MMsINC code: MMs01541325
Type: Neutral
Formula: C17H14Cl2N3O3+
SMILES:   Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1[nH+]c2n(c1)C=CC=C2
InChI:   InChI=1/C17H13Cl2N3O3/c18-12-5-4-11(13(19)7-12)8-20-16(23)10-25-17(24)14-9-22-6-2-1-3-15(22)21-14/h1-7,9H,8,10H2,(H,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.223 g/mol  logS: -4.53503  SlogP: 2.8461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028986  Sterimol/B1: 2.54821  Sterimol/B2: 3.9821  Sterimol/B3: 4.59785
  Sterimol/B4: 6.12677  Sterimol/L: 21.1541 
 
 Surface and Volume Properties
  Accessible surface: 627.75  Positive charged surface: 335.456  Negative charged surface: 292.294  Volume: 326
  Hydrophobic surface: 460.697  Hydrophilic surface: 167.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541326
ENAMINE-ZINC04485140