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AURORAFEINCHEMIE-ZINC03956750

 MMsINC code: MMs00458492
Type: Neutral
Formula: C7H15NO5
SMILES:   O1C(CN)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.01087  SlogP: -2.6009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189675  Sterimol/B1: 2.21052  Sterimol/B2: 2.49757  Sterimol/B3: 3.92598
  Sterimol/B4: 7.55233  Sterimol/L: 10.4414 
 
 Surface and Volume Properties
  Accessible surface: 377.606  Positive charged surface: 311.741  Negative charged surface: 65.8649  Volume: 174.125
  Hydrophobic surface: 180.518  Hydrophilic surface: 197.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00458493
AURORAFEINCHEMIE-ZINC03956750