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LOPAC-ZINC03874426

 MMsINC code: MMs02126017
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(O)CN(C)C1CO
InChI:   InChI=1/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,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)=87.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.17289  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261276  Sterimol/B1: 2.40798  Sterimol/B2: 3.23088  Sterimol/B3: 3.41067
  Sterimol/B4: 5.32294  Sterimol/L: 9.41218 
 
 Surface and Volume Properties
  Accessible surface: 350.95  Positive charged surface: 311.254  Negative charged surface: 39.6952  Volume: 163.125
  Hydrophobic surface: 195.574  Hydrophilic surface: 155.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126018
LOPAC-ZINC03874426