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PUBCHEM-ZINC04318455

 MMsINC code: MMs03113438
Type: Neutral
Formula: C19H21NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OC2CCCCC2=O)=O)c1C
InChI:   InChI=1/C19H21NO5/c1-12-16(13(2)25-20-12)11-23-15-7-5-6-14(10-15)19(22)24-18-9-4-3-8-17(18)21/h5-7,10,18H,3-4,8-9,11H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.82544  SlogP: 3.80534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619136  Sterimol/B1: 2.37075  Sterimol/B2: 4.27405  Sterimol/B3: 4.38322
  Sterimol/B4: 6.69047  Sterimol/L: 18.53 
 
 Surface and Volume Properties
  Accessible surface: 619.68  Positive charged surface: 371.931  Negative charged surface: 247.749  Volume: 323.875
  Hydrophobic surface: 523.288  Hydrophilic surface: 96.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.