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PUBCHEM-ZINC03812867

 MMsINC code: MMs03076954
Type: Neutral
Formula: C19H32N2O5
SMILES:   O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCCC2)C)CCC)CC
InChI:   InChI=1/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.474 g/mol  logS: -3.223  SlogP: 1.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138767  Sterimol/B1: 1.969  Sterimol/B2: 4.45814  Sterimol/B3: 4.74785
  Sterimol/B4: 8.6808  Sterimol/L: 16.3477 
 
 Surface and Volume Properties
  Accessible surface: 615.541  Positive charged surface: 460.939  Negative charged surface: 154.602  Volume: 364.625
  Hydrophobic surface: 452.753  Hydrophilic surface: 162.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03076955
PUBCHEM-ZINC03812867