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IFLAB-ZINC05257880

 MMsINC code: MMs02086971
Type: Neutral
Formula: C13H18N2O5
SMILES:   Oc1cc(NC(=O)CC(NCC(O)C)C(O)=O)ccc1
InChI:   InChI=1/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-3-2-4-10(17)5-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -0.99439  SlogP: 0.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100167  Sterimol/B1: 2.27981  Sterimol/B2: 3.63876  Sterimol/B3: 4.02125
  Sterimol/B4: 8.3017  Sterimol/L: 13.989 
 
 Surface and Volume Properties
  Accessible surface: 528.661  Positive charged surface: 347.234  Negative charged surface: 181.427  Volume: 259.875
  Hydrophobic surface: 287.895  Hydrophilic surface: 240.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.