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IBS-ZINC02282028

 MMsINC code: MMs01823094
Type: Ionized
Formula: C14H30NO3+
SMILES:   O(C(=O)CCCCCCCCC(O)C[NH+](C)C)C
InChI:   InChI=1/C14H29NO3/c1-15(2)12-13(16)10-8-6-4-5-7-9-11-14(17)18-3/h13,16H,4-12H2,1-3H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=17.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.398 g/mol  logS: -2.21778  SlogP: 0.7856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198101  Sterimol/B1: 2.2301  Sterimol/B2: 2.50097  Sterimol/B3: 3.68331
  Sterimol/B4: 4.29122  Sterimol/L: 21.7964 
 
 Surface and Volume Properties
  Accessible surface: 602.383  Positive charged surface: 531.91  Negative charged surface: 70.4725  Volume: 293.75
  Hydrophobic surface: 474.955  Hydrophilic surface: 127.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01823093
IBS-ZINC02282028