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CHEMDIV-ZINC06752707

 MMsINC code: MMs01015906
Type: Neutral
Formula: C19H22N2O4
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OCC=C)=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H22N2O4/c1-4-9-25-18(23)16-14(12-7-5-11(2)6-8-12)15-13(10-19(16,3)24)20-21-17(15)22/h4-8,14,16,24H,1,9-10H2,2-3H3,(H2,20,21,22)/t14-,16+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=93.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.04398  SlogP: 2.20809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237085  Sterimol/B1: 3.26108  Sterimol/B2: 4.07385  Sterimol/B3: 4.54117
  Sterimol/B4: 8.38066  Sterimol/L: 12.7288 
 
 Surface and Volume Properties
  Accessible surface: 570.792  Positive charged surface: 376.34  Negative charged surface: 194.452  Volume: 324.375
  Hydrophobic surface: 334.675  Hydrophilic surface: 236.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01015907
CHEMDIV-ZINC06752707