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AURORAFEINCHEMIE-ZINC01750395

 MMsINC code: MMs00448926
Type: Neutral
Formula: C18H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(CC)C)C(O)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C18H21NO6/c1-4-10(2)17(18(22)23)19-15(20)9-24-12-5-6-13-11(3)7-16(21)25-14(13)8-12/h5-8,10,17H,4,9H2,1-3H3,(H,19,20)(H,22,23)/t10-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -4.56616  SlogP: 2.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491198  Sterimol/B1: 2.23268  Sterimol/B2: 2.32463  Sterimol/B3: 5.31795
  Sterimol/B4: 6.85643  Sterimol/L: 17.9525 
 
 Surface and Volume Properties
  Accessible surface: 606.08  Positive charged surface: 354.75  Negative charged surface: 251.331  Volume: 324.375
  Hydrophobic surface: 377.614  Hydrophilic surface: 228.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00448927
AURORAFEINCHEMIE-ZINC01750395