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IBS-ZINC04042899

 MMsINC code: MMs01877244
Type: Tautomer
Formula: C20H26N2O5
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,23H,4-7,12H2,1-3H3,(H,24,25)/b17-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.51254  SlogP: 2.7775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113635  Sterimol/B1: 2.56497  Sterimol/B2: 4.69859  Sterimol/B3: 4.85285
  Sterimol/B4: 8.24591  Sterimol/L: 17.2386 
 
 Surface and Volume Properties
  Accessible surface: 631.163  Positive charged surface: 432.19  Negative charged surface: 198.973  Volume: 359.5
  Hydrophobic surface: 433.291  Hydrophilic surface: 197.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01877241
IBS-ZINC04042899