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COMGENEX-ZINC06687783

 MMsINC code: MMs01182250
Type: Ionized
Formula: C18H21N2O6-
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)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.374 g/mol  logS: -3.22336  SlogP: -0.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990225  Sterimol/B1: 2.49071  Sterimol/B2: 3.26443  Sterimol/B3: 4.76533
  Sterimol/B4: 7.04344  Sterimol/L: 16.3491 
 
 Surface and Volume Properties
  Accessible surface: 567.364  Positive charged surface: 242.328  Negative charged surface: 172.676  Volume: 328.5
  Hydrophobic surface: 449.741  Hydrophilic surface: 117.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01182249
COMGENEX-ZINC06687783