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PUBCHEM-ZINC03802759

 MMsINC code: MMs03076732
Type: Ionized
Formula: C14H25N4O6-
SMILES:   O=C([O-])CN1CC[NH+](CCNCC[NH+](CC1)CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.376 g/mol  logS: 0.07992  SlogP: -9.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271197  Sterimol/B1: 2.38187  Sterimol/B2: 3.06632  Sterimol/B3: 5.40272
  Sterimol/B4: 8.47571  Sterimol/L: 13.0765 
 
 Surface and Volume Properties
  Accessible surface: 522.411  Positive charged surface: 330.753  Negative charged surface: 191.658  Volume: 320
  Hydrophobic surface: 219.73  Hydrophilic surface: 302.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03076731
PUBCHEM-ZINC03802759