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FDA-ZINC00403079

 MMsINC code: MMs01725143
Type: Neutral
Formula: C12H18N2O4
SMILES:   O(C)c1ccc(OC)cc1C(O)CNC(=O)CN
InChI:   InChI=1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -1.12059  SlogP: -0.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604078  Sterimol/B1: 2.45374  Sterimol/B2: 2.82079  Sterimol/B3: 4.27104
  Sterimol/B4: 7.87  Sterimol/L: 15.5815 
 
 Surface and Volume Properties
  Accessible surface: 502.38  Positive charged surface: 392.202  Negative charged surface: 110.177  Volume: 242.125
  Hydrophobic surface: 338.899  Hydrophilic surface: 163.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01725144
FDA-ZINC00403079