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PUBCHEM-ZINC05650140

 MMsINC code: MMs03336330
Type: Ionized
Formula: C14H34N2O4+2
SMILES:   OC(C(O)C(O)C[NH+](CC)CC)C(O)C[NH+](CC)CC
InChI:   InChI=1/C14H32N2O4/c1-5-15(6-2)9-11(17)13(19)14(20)12(18)10-16(7-3)8-4/h11-14,17-20H,5-10H2,1-4H3/p+2/t11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: 0.16378  SlogP: -3.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611175  Sterimol/B1: 2.88379  Sterimol/B2: 2.93475  Sterimol/B3: 4.34133
  Sterimol/B4: 5.56159  Sterimol/L: 17.0923 
 
 Surface and Volume Properties
  Accessible surface: 586.729  Positive charged surface: 461.681  Negative charged surface: 125.048  Volume: 320
  Hydrophobic surface: 370.346  Hydrophilic surface: 216.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03336329
PUBCHEM-ZINC05650140