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CHEMBLOCK-ZINC04452034

 MMsINC code: MMs00551414
Type: Neutral
Formula: C18H17NO5
SMILES:   O=C1CC2(C3C(C1(C2)C)C(=O)N(C3=O)c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=139.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -2.76201  SlogP: 1.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581474  Sterimol/B1: 2.21284  Sterimol/B2: 2.69195  Sterimol/B3: 4.81658
  Sterimol/B4: 7.34187  Sterimol/L: 15.4252 
 
 Surface and Volume Properties
  Accessible surface: 527.284  Positive charged surface: 298.129  Negative charged surface: 229.155  Volume: 288.875
  Hydrophobic surface: 299.806  Hydrophilic surface: 227.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00551415
CHEMBLOCK-ZINC04452034