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AURORAFEINCHEMIE-ZINC00627585

 MMsINC code: MMs00447643
Type: Neutral
Formula: C21H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NCC3CCC(CC3)C(O)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C21H25NO6/c1-12-9-19(23)28-18-10-16(7-8-17(12)18)27-13(2)20(24)22-11-14-3-5-15(6-4-14)21(25)26/h7-10,13-15H,3-6,11H2,1-2H3,(H,22,24)(H,25,26)/t13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -4.43613  SlogP: 2.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345884  Sterimol/B1: 2.50629  Sterimol/B2: 4.60525  Sterimol/B3: 4.98323
  Sterimol/B4: 5.49165  Sterimol/L: 20.5654 
 
 Surface and Volume Properties
  Accessible surface: 669.004  Positive charged surface: 422.054  Negative charged surface: 246.95  Volume: 362.625
  Hydrophobic surface: 450.592  Hydrophilic surface: 218.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00447644
AURORAFEINCHEMIE-ZINC00627585