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CHEMDIV-ZINC06920281

 MMsINC code: MMs01063348
Type: Ionized
Formula: C18H25N2O4-
SMILES:   O=C1C(N2CCC(CC2)C)\C(=N/CC2CCC(CC2)C(=O)[O-])\C1=O
InChI:   InChI=1/C18H26N2O4/c1-11-6-8-20(9-7-11)15-14(16(21)17(15)22)19-10-12-2-4-13(5-3-12)18(23)24/h11-13,15H,2-10H2,1H3,(H,23,24)/p-1/b19-14+/t12-,13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.04048  SlogP: 0.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991707  Sterimol/B1: 2.7272  Sterimol/B2: 3.94415  Sterimol/B3: 4.23017
  Sterimol/B4: 7.59315  Sterimol/L: 16.9033 
 
 Surface and Volume Properties
  Accessible surface: 582.276  Positive charged surface: 379.209  Negative charged surface: 196.081  Volume: 327
  Hydrophobic surface: 366.571  Hydrophilic surface: 215.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01063345
CHEMDIV-ZINC06920281