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PUBCHEM-ZINC06777828

 MMsINC code: MMs03858196
Type: Neutral
Formula: C14H24N2O4
SMILES:   O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(O)=O
InChI:   InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -1.20444  SlogP: 0.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.508208  Sterimol/B1: 2.25666  Sterimol/B2: 4.07908  Sterimol/B3: 6.07397
  Sterimol/B4: 7.11851  Sterimol/L: 11.4716 
 
 Surface and Volume Properties
  Accessible surface: 507.058  Positive charged surface: 354.401  Negative charged surface: 152.657  Volume: 280.75
  Hydrophobic surface: 300.506  Hydrophilic surface: 206.552
 
 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


MMs03858197
PUBCHEM-ZINC06777828