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ACROSORGANICS-ZINC01081343

 MMsINC code: MMs00008539
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2[nH]c3c(c2CC1C(O)=O)cccc3
InChI:   InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.106  SlogP: 3.18067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829678  Sterimol/B1: 3.4598  Sterimol/B2: 4.16739  Sterimol/B3: 4.63376
  Sterimol/B4: 5.49987  Sterimol/L: 15.5237 
 
 Surface and Volume Properties
  Accessible surface: 549.508  Positive charged surface: 356.009  Negative charged surface: 187.27  Volume: 296.875
  Hydrophobic surface: 380.283  Hydrophilic surface: 169.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00008540
ACROSORGANICS-ZINC01081343