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AURORAFEINCHEMIE-ZINC03956749

 MMsINC code: MMs00458491
Type: Ionized
Formula: C7H16NO5+
SMILES:   O1C(C[NH3+])C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/p+1/t3-,4-,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.207 g/mol  logS: 1.03526  SlogP: -3.3177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244342  Sterimol/B1: 2.06206  Sterimol/B2: 2.53162  Sterimol/B3: 4.10611
  Sterimol/B4: 6.95379  Sterimol/L: 10.2134 
 
 Surface and Volume Properties
  Accessible surface: 368.642  Positive charged surface: 306.09  Negative charged surface: 62.5525  Volume: 174.875
  Hydrophobic surface: 182.588  Hydrophilic surface: 186.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00458490
AURORAFEINCHEMIE-ZINC03956749