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AURORAFEINCHEMIE-ZINC01750419

 MMsINC code: MMs00448934
Type: Neutral
Formula: C18H21NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(O)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C18H21NO6/c1-4-5-14(18(22)23)19-17(21)11(3)24-12-6-7-13-10(2)8-16(20)25-15(13)9-12/h6-9,11,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -4.6916  SlogP: 2.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594123  Sterimol/B1: 2.73662  Sterimol/B2: 3.24523  Sterimol/B3: 4.55487
  Sterimol/B4: 6.72532  Sterimol/L: 18.2109 
 
 Surface and Volume Properties
  Accessible surface: 608.394  Positive charged surface: 362.981  Negative charged surface: 245.414  Volume: 322.25
  Hydrophobic surface: 374.339  Hydrophilic surface: 234.055
 
 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


MMs00448935
AURORAFEINCHEMIE-ZINC01750419