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PUBCHEM-ZINC05160064

 MMsINC code: MMs03215802
Type: Ionized
Formula: C20H38N2O6
SMILES:   OC1C([O-])C([NH2+]C1CCCCCCC(O)C(O)C1N(CCCC1)C(=O)C)CO
InChI:   InChI=1/C20H37N2O6/c1-13(24)22-11-7-6-9-16(22)20(28)17(25)10-5-3-2-4-8-14-18(26)19(27)15(12-23)21-14/h14-21,23,25-26,28H,2-12H2,1H3/q-1/p+1/t14-,15+,16+,17-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.532 g/mol  logS: -1.20636  SlogP: -1.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031883  Sterimol/B1: 2.33004  Sterimol/B2: 3.29193  Sterimol/B3: 5.18562
  Sterimol/B4: 7.0569  Sterimol/L: 21.3147 
 
 Surface and Volume Properties
  Accessible surface: 721.218  Positive charged surface: 561.564  Negative charged surface: 159.654  Volume: 401.25
  Hydrophobic surface: 512.772  Hydrophilic surface: 208.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 7
 
 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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Parent related molecule:


MMs03215801
PUBCHEM-ZINC05160064