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CHEMDIV-ZINC04687984

 MMsINC code: MMs00942514
Type: Ionized
Formula: C18H25N2O4-
SMILES:   O=C1C(NC2CCCCC2)\C(=N/CC2CCC(CC2)C(=O)[O-])\C1=O
InChI:   InChI=1/C18H26N2O4/c21-16-14(15(17(16)22)20-13-4-2-1-3-5-13)19-10-11-6-8-12(9-7-11)18(23)24/h11-13,15,20H,1-10H2,(H,23,24)/p-1/b19-14+/t11-,12-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.1113  SlogP: 0.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149969  Sterimol/B1: 2.92837  Sterimol/B2: 3.52043  Sterimol/B3: 4.1498
  Sterimol/B4: 8.67027  Sterimol/L: 14.6823 
 
 Surface and Volume Properties
  Accessible surface: 577.758  Positive charged surface: 371.359  Negative charged surface: 196.637  Volume: 326
  Hydrophobic surface: 376.42  Hydrophilic surface: 201.338
 
 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:


MMs00942511
CHEMDIV-ZINC04687984