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ACROSORGANICS-ZINC04262557

 MMsINC code: MMs00017634
Type: Ionized
Formula: C13H26NO+
SMILES:   OC1CCCCC1C[NH2+]C1CCCCC1
InChI:   InChI=1/C13H25NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h11-15H,1-10H2/p+1/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=11.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.357 g/mol  logS: -1.94739  SlogP: 1.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916444  Sterimol/B1: 3.15005  Sterimol/B2: 3.78434  Sterimol/B3: 3.98238
  Sterimol/B4: 4.35391  Sterimol/L: 14.4664 
 
 Surface and Volume Properties
  Accessible surface: 467.797  Positive charged surface: 397.404  Negative charged surface: 70.3924  Volume: 242
  Hydrophobic surface: 409.651  Hydrophilic surface: 58.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00017633
ACROSORGANICS-ZINC04262557