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PUBCHEM-ZINC04775228

 MMsINC code: MMs03169561
Type: Ionized
Formula: C10H22NO6+
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC[NH+](C)C
InChI:   InChI=1/C10H21NO6/c1-11(2)3-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h6-10,12-15H,3-5H2,1-2H3/p+1/t6-,7+,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.287 g/mol  logS: 1.03127  SlogP: -4.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164126  Sterimol/B1: 2.84663  Sterimol/B2: 3.66146  Sterimol/B3: 4.65957
  Sterimol/B4: 5.8784  Sterimol/L: 12.0603 
 
 Surface and Volume Properties
  Accessible surface: 462.459  Positive charged surface: 385.244  Negative charged surface: 77.2147  Volume: 236.125
  Hydrophobic surface: 263.411  Hydrophilic surface: 199.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03169560
PUBCHEM-ZINC04775228