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PUBCHEM-ZINC06032464

 MMsINC code: MMs03505189
Type: Neutral
Formula: C17H31N3O5
SMILES:   OC(=O)C1N(CCC1)C(=O)C(NC(CCCCCCCN)C(O)=O)C
InChI:   InChI=1/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.451 g/mol  logS: -1.82421  SlogP: 0.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622866  Sterimol/B1: 2.17569  Sterimol/B2: 3.65489  Sterimol/B3: 6.58359
  Sterimol/B4: 7.05886  Sterimol/L: 19.7421 
 
 Surface and Volume Properties
  Accessible surface: 669.018  Positive charged surface: 498.066  Negative charged surface: 170.952  Volume: 353.125
  Hydrophobic surface: 392.947  Hydrophilic surface: 276.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03505190
PUBCHEM-ZINC06032464