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PUBCHEM-ZINC04134485

 MMsINC code: MMs03093573
Type: Neutral
Formula: C13H22N2O4
SMILES:   O(CC(C)C)C1C=C(CC(N)C1NC(=O)C)C(O)=O
InChI:   InChI=1/C13H22N2O4/c1-7(2)6-19-11-5-9(13(17)18)4-10(14)12(11)15-8(3)16/h5,7,10-12H,4,6,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -0.87723  SlogP: 0.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730442  Sterimol/B1: 2.5235  Sterimol/B2: 3.65243  Sterimol/B3: 5.42556
  Sterimol/B4: 5.99813  Sterimol/L: 12.9677 
 
 Surface and Volume Properties
  Accessible surface: 500.796  Positive charged surface: 347.64  Negative charged surface: 153.156  Volume: 264.375
  Hydrophobic surface: 276.568  Hydrophilic surface: 224.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.