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PUBCHEM-ZINC05782335

 MMsINC code: MMs03383882
Type: Ionized
Formula: C18H30N3O5-
SMILES:   O=C(NCCCCC(=O)[O-])C1N(CCC1)C(=O)CNC(=O)CCCCC
InChI:   InChI=1/C18H31N3O5/c1-2-3-4-9-15(22)20-13-16(23)21-12-7-8-14(21)18(26)19-11-6-5-10-17(24)25/h14H,2-13H2,1H3,(H,19,26)(H,20,22)(H,24,25)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -2.85118  SlogP: -0.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251666  Sterimol/B1: 2.92448  Sterimol/B2: 3.30781  Sterimol/B3: 4.31372
  Sterimol/B4: 9.78902  Sterimol/L: 20.8597 
 
 Surface and Volume Properties
  Accessible surface: 716.371  Positive charged surface: 524.285  Negative charged surface: 192.086  Volume: 366.625
  Hydrophobic surface: 491.409  Hydrophilic surface: 224.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03383881
PUBCHEM-ZINC05782335