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ENAMINE-ZINC05271810

 MMsINC code: MMs01606889
Type: Neutral
Formula: C19H18Cl2N3O3+
SMILES:   Clc1cc(ccc1Cl)C(NC(=O)COC(=O)c1[nH+]c2n(c1)C=CC(=C2)C)C
InChI:   InChI=1/C19H17Cl2N3O3/c1-11-5-6-24-9-16(23-17(24)7-11)19(26)27-10-18(25)22-12(2)13-3-4-14(20)15(21)8-13/h3-9,12H,10H2,1-2H3,(H,22,25)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.277 g/mol  logS: -5.19264  SlogP: 3.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403869  Sterimol/B1: 2.45921  Sterimol/B2: 4.18108  Sterimol/B3: 4.36259
  Sterimol/B4: 7.01822  Sterimol/L: 20.9742 
 
 Surface and Volume Properties
  Accessible surface: 681.989  Positive charged surface: 384.244  Negative charged surface: 297.744  Volume: 358.5
  Hydrophobic surface: 506.608  Hydrophilic surface: 175.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01606890
ENAMINE-ZINC05271810