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CHEMBLOCK-ZINC03117634

 MMsINC code: MMs00536886
Type: Tautomer
Formula: C18H23NO4
SMILES:   O1C(=O)/C(/N=C1C)=C\c1cc(OC)c(OCCCCCC)cc1
InChI:   InChI=1/C18H23NO4/c1-4-5-6-7-10-22-16-9-8-14(12-17(16)21-3)11-15-18(20)23-13(2)19-15/h8-9,11-12H,4-7,10H2,1-3H3/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -5.47187  SlogP: 3.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177199  Sterimol/B1: 2.67249  Sterimol/B2: 2.89258  Sterimol/B3: 3.92558
  Sterimol/B4: 8.18812  Sterimol/L: 20.275 
 
 Surface and Volume Properties
  Accessible surface: 629.037  Positive charged surface: 455.271  Negative charged surface: 173.765  Volume: 319.5
  Hydrophobic surface: 512.741  Hydrophilic surface: 116.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00536885
CHEMBLOCK-ZINC03117634