logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05600420

 MMsINC code: MMs02478980
Type: Ionized
Formula: C14H25NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C2[NH+](CC(O)C2[O-])CCC1
InChI:   InChI=1/C14H24NO8/c16-5-8-11(19)12(20)13(21)14(23-8)22-7-2-1-3-15-4-6(17)10(18)9(7)15/h6-14,16-17,19-21H,1-5H2/q-1/p+1/t6-,7+,8-,9+,10-,11+,12+,13+,14-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=83.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.353 g/mol  logS: 0.66361  SlogP: -4.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149349  Sterimol/B1: 2.23356  Sterimol/B2: 3.23523  Sterimol/B3: 4.55663
  Sterimol/B4: 7.19175  Sterimol/L: 12.8811 
 
 Surface and Volume Properties
  Accessible surface: 527.109  Positive charged surface: 396.909  Negative charged surface: 130.2  Volume: 292
  Hydrophobic surface: 307.105  Hydrophilic surface: 220.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 1
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02478979
NCID-ZINC05600420