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NANOSIN-ZINC04256423

 MMsINC code: MMs02204652
Type: Neutral
Formula: C13H25NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCC(C)C
InChI:   InChI=1/C13H25NO6/c1-7(2)4-5-19-13-10(14-8(3)16)12(18)11(17)9(6-15)20-13/h7,9-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t9-,10+,11+,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.344 g/mol  logS: -1.03712  SlogP: -1.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111215  Sterimol/B1: 3.01304  Sterimol/B2: 4.84979  Sterimol/B3: 4.96271
  Sterimol/B4: 5.07052  Sterimol/L: 15.5241 
 
 Surface and Volume Properties
  Accessible surface: 534.591  Positive charged surface: 411.89  Negative charged surface: 122.7  Volume: 279.375
  Hydrophobic surface: 340.394  Hydrophilic surface: 194.197
 
 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: no related molecules available.