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ACROSORGANICS-ZINC02020259

 MMsINC code: MMs00012400
Type: Neutral
Formula: C7H17NO5
SMILES:   OC(C(O)C(O)CO)C(O)CNC
InChI:   InChI=1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.215 g/mol  logS: 1.65522  SlogP: -3.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674294  Sterimol/B1: 3.12359  Sterimol/B2: 3.27686  Sterimol/B3: 3.29721
  Sterimol/B4: 3.52657  Sterimol/L: 14.2829 
 
 Surface and Volume Properties
  Accessible surface: 398.188  Positive charged surface: 318.653  Negative charged surface: 79.5357  Volume: 181.375
  Hydrophobic surface: 203.44  Hydrophilic surface: 194.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs00012401
ACROSORGANICS-ZINC02020259