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APOLLO-ZINC02380010

 MMsINC code: MMs00051543
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153573  Sterimol/B1: 2.97238  Sterimol/B2: 3.16005  Sterimol/B3: 4.18894
  Sterimol/B4: 4.63595  Sterimol/L: 9.89368 
 
 Surface and Volume Properties
  Accessible surface: 349.765  Positive charged surface: 278.856  Negative charged surface: 70.9088  Volume: 157.875
  Hydrophobic surface: 120.492  Hydrophilic surface: 229.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00051542
APOLLO-ZINC02380010