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ACROSORGANICS-ZINC04692593

 MMsINC code: MMs00018480
Type: Ionized
Formula: C6H16NO5+
SMILES:   OC(C(O)C(O)CO)C(O)C[NH3+]
InChI:   InChI=1/C6H15NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.196 g/mol  logS: 1.75519  SlogP: -4.3358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783182  Sterimol/B1: 2.57236  Sterimol/B2: 2.87675  Sterimol/B3: 3.6924
  Sterimol/B4: 4.18627  Sterimol/L: 12.8794 
 
 Surface and Volume Properties
  Accessible surface: 370.546  Positive charged surface: 303.871  Negative charged surface: 66.675  Volume: 165.75
  Hydrophobic surface: 127.718  Hydrophilic surface: 242.828
 
 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:


MMs00018479
ACROSORGANICS-ZINC04692593