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COMGENEX-ZINC04924221

 MMsINC code: MMs01169559
Type: Neutral
Formula: C14H27N2O3+
SMILES:   O(C(=O)C1CCCN(C1)C(=O)C([NH3+])C(CC)C)CC
InChI:   InChI=1/C14H26N2O3/c1-4-10(3)12(15)13(17)16-8-6-7-11(9-16)14(18)19-5-2/h10-12H,4-9,15H2,1-3H3/p+1/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=22.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.381 g/mol  logS: -1.6143  SlogP: 0.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733394  Sterimol/B1: 3.07772  Sterimol/B2: 3.15878  Sterimol/B3: 4.30422
  Sterimol/B4: 5.36508  Sterimol/L: 17.1954 
 
 Surface and Volume Properties
  Accessible surface: 548.029  Positive charged surface: 422.182  Negative charged surface: 125.848  Volume: 287.375
  Hydrophobic surface: 378.571  Hydrophilic surface: 169.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01169560
COMGENEX-ZINC04924221