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AURORAFEINCHEMIE-ZINC04028373

 MMsINC code: MMs00462694
Type: Ionized
Formula: C25H34NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C=C\C1C(CCC=C1C)(C)C)c2O
C
InChI:   InChI=1/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h7-9,13,19-20H,6,10-12,14-15H2,1-5H3/p+1/b9-8+/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.55 g/mol  logS: -5.45162  SlogP: 3.52917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232455  Sterimol/B1: 2.08799  Sterimol/B2: 4.3124  Sterimol/B3: 5.7428
  Sterimol/B4: 10.1679  Sterimol/L: 14.8935 
 
 Surface and Volume Properties
  Accessible surface: 636.662  Positive charged surface: 517.447  Negative charged surface: 119.215  Volume: 424.125
  Hydrophobic surface: 521.712  Hydrophilic surface: 114.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00462693
AURORAFEINCHEMIE-ZINC04028373