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COMGENEX-ZINC06687783

 MMsINC code: MMs01182249
Type: Neutral
Formula: C18H22N2O6
SMILES:   O1CC(N(C(=O)c2occc2)C12CCN(CC2)C(=O)C1CCC1)C(O)=O
InChI:   InChI=1/C18H22N2O6/c21-15(12-3-1-4-12)19-8-6-18(7-9-19)20(13(11-26-18)17(23)24)16(22)14-5-2-10-25-14/h2,5,10,12-13H,1,3-4,6-9,11H2,(H,23,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -2.96291  SlogP: 1.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107073  Sterimol/B1: 2.47299  Sterimol/B2: 3.5221  Sterimol/B3: 4.23305
  Sterimol/B4: 8.32801  Sterimol/L: 15.4469 
 
 Surface and Volume Properties
  Accessible surface: 549.763  Positive charged surface: 253.889  Negative charged surface: 143.254  Volume: 319.875
  Hydrophobic surface: 446.47  Hydrophilic surface: 103.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01182250
COMGENEX-ZINC06687783