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AURORAFEINCHEMIE-ZINC03977914

 MMsINC code: MMs00459693
Type: Neutral
Formula: C14H24N2O7
SMILES:   O1C2C(OC3OC(CC(=O)C13O)C)C(O)C(NC)C(O)C2NC
InChI:   InChI=1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.353 g/mol  logS: 0.13159  SlogP: -2.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184822  Sterimol/B1: 2.21087  Sterimol/B2: 3.33101  Sterimol/B3: 6.38556
  Sterimol/B4: 7.30338  Sterimol/L: 13.9919 
 
 Surface and Volume Properties
  Accessible surface: 537.52  Positive charged surface: 416.61  Negative charged surface: 120.91  Volume: 295.125
  Hydrophobic surface: 321.107  Hydrophilic surface: 216.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs00459694
AURORAFEINCHEMIE-ZINC03977914