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AURORAFEINCHEMIE-ZINC06664752

 MMsINC code: MMs00477545
Type: Tautomer
Formula: C21H27NO3
SMILES:   O=C\1C2C(N(C(=O)/C/1=C(\O)/CCCCC)c1ccccc1)CCCC2
InChI:   InChI=1/C21H27NO3/c1-2-3-5-14-18(23)19-20(24)16-12-8-9-13-17(16)22(21(19)25)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,23H,2-3,5,8-9,12-14H2,1H3/b19-18+/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.9313  SlogP: 4.5535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110964  Sterimol/B1: 3.49308  Sterimol/B2: 4.11369  Sterimol/B3: 5.55509
  Sterimol/B4: 6.73342  Sterimol/L: 14.9781 
 
 Surface and Volume Properties
  Accessible surface: 593.361  Positive charged surface: 405.433  Negative charged surface: 187.928  Volume: 344.875
  Hydrophobic surface: 497.239  Hydrophilic surface: 96.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00477542
AURORAFEINCHEMIE-ZINC06664752