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NCID-ZINC04934581

 MMsINC code: MMs02417242
Type: Neutral
Formula: C6H13NO4
SMILES:   O1CC(N)C(O)C(O)C1OC
InChI:   InChI=1/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3/t3-,4-,5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.80833  SlogP: -1.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224075  Sterimol/B1: 3.10211  Sterimol/B2: 3.43191  Sterimol/B3: 3.84234
  Sterimol/B4: 4.0391  Sterimol/L: 9.94464 
 
 Surface and Volume Properties
  Accessible surface: 338.783  Positive charged surface: 299.29  Negative charged surface: 39.4921  Volume: 149
  Hydrophobic surface: 198.588  Hydrophilic surface: 140.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02417243
NCID-ZINC04934581