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PUBCHEM-ZINC03613110

 MMsINC code: MMs03022277
Type: Neutral
Formula: C13H26N2O4
SMILES:   O(CC(CCC)(CNC(O)=O)C)C(=O)NC(CC)C
InChI:   InChI=1/C13H26N2O4/c1-5-7-13(4,8-14-11(16)17)9-19-12(18)15-10(3)6-2/h10,14H,5-9H2,1-4H3,(H,15,18)(H,16,17)/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.361 g/mol  logS: -2.16893  SlogP: 2.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067768  Sterimol/B1: 2.1395  Sterimol/B2: 3.22562  Sterimol/B3: 3.61338
  Sterimol/B4: 7.40864  Sterimol/L: 16.4934 
 
 Surface and Volume Properties
  Accessible surface: 557.031  Positive charged surface: 390.889  Negative charged surface: 166.142  Volume: 280.625
  Hydrophobic surface: 323.187  Hydrophilic surface: 233.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.