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PUBCHEM-ZINC05161031

 MMsINC code: MMs03216505
Type: Neutral
Formula: C14H18N2O4
SMILES:   O(C)C1Nc2c(ccc(C)c2O)C(=O)N2C1CC(O)C2
InChI:   InChI=1/C14H18N2O4/c1-7-3-4-9-11(12(7)18)15-13(20-2)10-5-8(17)6-16(10)14(9)19/h3-4,8,10,13,15,17-18H,5-6H2,1-2H3/t8-,10+,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -1.34028  SlogP: 0.67402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126253  Sterimol/B1: 3.27142  Sterimol/B2: 4.66566  Sterimol/B3: 4.764
  Sterimol/B4: 5.23954  Sterimol/L: 12.8441 
 
 Surface and Volume Properties
  Accessible surface: 479.331  Positive charged surface: 352.299  Negative charged surface: 127.031  Volume: 257.125
  Hydrophobic surface: 351.531  Hydrophilic surface: 127.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.