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NCID-ZINC05822982

 MMsINC code: MMs02502842
Type: Neutral
Formula: C11H16N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OCC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O6/c1-2-18-7-4-13(11(17)12-10(7)16)9-3-6(15)8(5-14)19-9/h4,6,8-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -0.68958  SlogP: -1.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117224  Sterimol/B1: 2.55751  Sterimol/B2: 4.03009  Sterimol/B3: 4.46811
  Sterimol/B4: 6.03175  Sterimol/L: 14.2087 
 
 Surface and Volume Properties
  Accessible surface: 482.752  Positive charged surface: 341.557  Negative charged surface: 141.195  Volume: 233.375
  Hydrophobic surface: 237.915  Hydrophilic surface: 244.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.