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IBS-ZINC02111169

 MMsINC code: MMs01787554
Type: Ionized
Formula: C15H30NO2+
SMILES:   O1CCC(O)(CC1(C)C)C[NH2+]C1CCC(CC1)C
InChI:   InChI=1/C15H29NO2/c1-12-4-6-13(7-5-12)16-11-15(17)8-9-18-14(2,3)10-15/h12-13,16-17H,4-11H2,1-3H3/p+1/t12-,13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.41 g/mol  logS: -2.46635  SlogP: 1.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778578  Sterimol/B1: 3.48156  Sterimol/B2: 3.49869  Sterimol/B3: 3.8839
  Sterimol/B4: 4.27884  Sterimol/L: 16.2288 
 
 Surface and Volume Properties
  Accessible surface: 519.611  Positive charged surface: 423.49  Negative charged surface: 96.1213  Volume: 284.75
  Hydrophobic surface: 427.071  Hydrophilic surface: 92.54
 
 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:


MMs01787553
IBS-ZINC02111169