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ACROSORGANICS-ZINC04262557

 MMsINC code: MMs00017633
Type: Neutral
Formula: C13H25NO
SMILES:   OC1CCCCC1CNC1CCCCC1
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/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=13.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -1.97178  SlogP: 2.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961568  Sterimol/B1: 3.51225  Sterimol/B2: 3.79062  Sterimol/B3: 4.04069
  Sterimol/B4: 4.80315  Sterimol/L: 14.2176 
 
 Surface and Volume Properties
  Accessible surface: 459.053  Positive charged surface: 375.687  Negative charged surface: 83.3653  Volume: 236.625
  Hydrophobic surface: 409.269  Hydrophilic surface: 49.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00017634
ACROSORGANICS-ZINC04262557