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IFLAB-ZINC02701418

 MMsINC code: MMs01996206
Type: Ionized
Formula: C18H36NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/p+1/t14-,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.491 g/mol  logS: -3.44768  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585218  Sterimol/B1: 2.30698  Sterimol/B2: 3.32715  Sterimol/B3: 3.65433
  Sterimol/B4: 8.84919  Sterimol/L: 17.0938 
 
 Surface and Volume Properties
  Accessible surface: 610.484  Positive charged surface: 499.06  Negative charged surface: 111.424  Volume: 337.125
  Hydrophobic surface: 508.353  Hydrophilic surface: 102.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01996205
IFLAB-ZINC02701418