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PUBCHEM-ZINC04134486

 MMsINC code: MMs03093574
Type: Neutral
Formula: C13H22N2O4
SMILES:   O(C(CC)C)C1C=C(CC(N)C1NC(=O)C)C(O)=O
InChI:   InChI=1/C13H22N2O4/c1-4-7(2)19-11-6-9(13(17)18)5-10(14)12(11)15-8(3)16/h6-7,10-12H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t7-,10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -1.00267  SlogP: 0.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714153  Sterimol/B1: 2.89821  Sterimol/B2: 3.42694  Sterimol/B3: 4.89572
  Sterimol/B4: 5.97579  Sterimol/L: 13.2943 
 
 Surface and Volume Properties
  Accessible surface: 479.182  Positive charged surface: 334.828  Negative charged surface: 144.354  Volume: 262.125
  Hydrophobic surface: 263.485  Hydrophilic surface: 215.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.