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NCID-ZINC05889020

 MMsINC code: MMs02510349
Type: Ionized
Formula: C13H25NO10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1[NH2+]C(CO)C(O)C(O)C1[O-]
InChI:   InChI=1/C13H24NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-17,19-22H,1-3H2/q-1/p+1/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.34 g/mol  logS: 1.75202  SlogP: -6.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679958  Sterimol/B1: 3.01159  Sterimol/B2: 3.06712  Sterimol/B3: 3.79788
  Sterimol/B4: 7.39238  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 548.795  Positive charged surface: 395.955  Negative charged surface: 152.84  Volume: 297.375
  Hydrophobic surface: 266.59  Hydrophilic surface: 282.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 1
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02510348
NCID-ZINC05889020