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IBS-ZINC00053133

 MMsINC code: MMs01728867
Type: Neutral
Formula: C18H21NO4
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccc(OC)cc2)c1C
InChI:   InChI=1/C18H21NO4/c1-10(20)17-16(12-5-7-13(22-4)8-6-12)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3/t16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=120.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.62914  SlogP: 2.63579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197698  Sterimol/B1: 2.1354  Sterimol/B2: 3.85619  Sterimol/B3: 4.31564
  Sterimol/B4: 8.13629  Sterimol/L: 14.0301 
 
 Surface and Volume Properties
  Accessible surface: 517.789  Positive charged surface: 347.146  Negative charged surface: 170.643  Volume: 297.25
  Hydrophobic surface: 418.304  Hydrophilic surface: 99.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.