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PUBCHEM-ZINC03608450

 MMsINC code: MMs03020958
Type: Neutral
Formula: C13H20N2O3
SMILES:   O(CC(O)CNC(C)C)c1cc(ccc1)C(=O)N
InChI:   InChI=1/C13H20N2O3/c1-9(2)15-7-11(16)8-18-12-5-3-4-10(6-12)13(14)17/h3-6,9,11,15-16H,7-8H2,1-2H3,(H2,14,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.9062  SlogP: 0.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308887  Sterimol/B1: 2.31976  Sterimol/B2: 3.62501  Sterimol/B3: 4.34146
  Sterimol/B4: 4.85295  Sterimol/L: 17.7386 
 
 Surface and Volume Properties
  Accessible surface: 518.099  Positive charged surface: 346.594  Negative charged surface: 171.505  Volume: 252.625
  Hydrophobic surface: 312.704  Hydrophilic surface: 205.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03020959
PUBCHEM-ZINC03608450