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AURORAFEINCHEMIE-ZINC05269018

 MMsINC code: MMs00473362
Type: Neutral
Formula: C17H20ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C17H20ClN3O4/c1-9(2)15(17(25)19-8-14(22)23)20-16(24)13-7-10-6-11(18)4-5-12(10)21(13)3/h4-7,9,15H,8H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.817 g/mol  logS: -3.50129  SlogP: 2.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928308  Sterimol/B1: 2.10164  Sterimol/B2: 3.48966  Sterimol/B3: 5.30899
  Sterimol/B4: 7.68854  Sterimol/L: 18.6791 
 
 Surface and Volume Properties
  Accessible surface: 609.694  Positive charged surface: 344.87  Negative charged surface: 259.796  Volume: 328
  Hydrophobic surface: 406.421  Hydrophilic surface: 203.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00473363
AURORAFEINCHEMIE-ZINC05269018