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FDA-ZINC03831197

 MMsINC code: MMs01727123
Type: Ionized
Formula: C12H29N4O6+3
SMILES:   O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH
3+]
InChI:   InChI=1/C12H25N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17,19-20H,1-2,13-16H2/q-1/p+4/t3-,4-,5+,6-,7-,8-,9+,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.386 g/mol  logS: 1.81476  SlogP: -7.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13572  Sterimol/B1: 2.46732  Sterimol/B2: 4.47682  Sterimol/B3: 4.95731
  Sterimol/B4: 5.36707  Sterimol/L: 13.5451 
 
 Surface and Volume Properties
  Accessible surface: 541.966  Positive charged surface: 481.333  Negative charged surface: 60.6335  Volume: 292.875
  Hydrophobic surface: 191.566  Hydrophilic surface: 350.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 4
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01727122
FDA-ZINC03831197