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COMGENEX-ZINC04924220

 MMsINC code: MMs01169557
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1878 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: 0.0739505  Sterimol/B1: 3.46763  Sterimol/B2: 3.67457  Sterimol/B3: 4.0859
  Sterimol/B4: 4.32048  Sterimol/L: 17.949 
 
 Surface and Volume Properties
  Accessible surface: 540.116  Positive charged surface: 418.053  Negative charged surface: 122.063  Volume: 286.5
  Hydrophobic surface: 369.689  Hydrophilic surface: 170.427
 
 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


MMs01169558
COMGENEX-ZINC04924220