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PUBCHEM-ZINC04095582

 MMsINC code: MMs03089439
Type: Ionized
Formula: C6H14NO5+
SMILES:   OC1C([NH3+])C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.60635  SlogP: -4.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144598  Sterimol/B1: 2.58099  Sterimol/B2: 3.12168  Sterimol/B3: 4.39503
  Sterimol/B4: 4.51392  Sterimol/L: 9.47554 
 
 Surface and Volume Properties
  Accessible surface: 341.495  Positive charged surface: 260.911  Negative charged surface: 80.5841  Volume: 154.25
  Hydrophobic surface: 86.1471  Hydrophilic surface: 255.3479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs03089438
PUBCHEM-ZINC04095582