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COMGENEX-ZINC06690431

 MMsINC code: MMs01185805
Type: Ionized
Formula: C17H20N3O5-
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)COC)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C17H21N3O5/c1-24-10-16(21)18-8-15-19-13-7-11(17(22)23)4-5-14(13)20(15)9-12-3-2-6-25-12/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,21)(H,22,23)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -2.74405  SlogP: 0.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881036  Sterimol/B1: 2.474  Sterimol/B2: 2.71385  Sterimol/B3: 5.39049
  Sterimol/B4: 7.73407  Sterimol/L: 17.2749 
 
 Surface and Volume Properties
  Accessible surface: 579.556  Positive charged surface: 383.081  Negative charged surface: 196.475  Volume: 318
  Hydrophobic surface: 400.536  Hydrophilic surface: 179.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01185804
COMGENEX-ZINC06690431