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ENAMINE-ZINC02662431

 MMsINC code: MMs01283131
Type: Neutral
Formula: C18H14Cl2N2O4
SMILES:   Clc1c(N2C(=O)C(Nc3cc(ccc3C)C(O)=O)CC2=O)cccc1Cl
InChI:   InChI=1/C18H14Cl2N2O4/c1-9-5-6-10(18(25)26)7-12(9)21-13-8-15(23)22(17(13)24)14-4-2-3-11(19)16(14)20/h2-7,13,21H,8H2,1H3,(H,25,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=100.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.226 g/mol  logS: -5.0883  SlogP: 3.74402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142573  Sterimol/B1: 2.04219  Sterimol/B2: 4.4515  Sterimol/B3: 5.56122
  Sterimol/B4: 8.45102  Sterimol/L: 14.8532 
 
 Surface and Volume Properties
  Accessible surface: 595.157  Positive charged surface: 268.301  Negative charged surface: 326.856  Volume: 327.75
  Hydrophobic surface: 433.705  Hydrophilic surface: 161.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01283132
ENAMINE-ZINC02662431