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AURORAFEINCHEMIE-ZINC00520256

 MMsINC code: MMs00447288
Type: Neutral
Formula: C14H20NO+
SMILES:   OC1C2CC[N+](C1)(CC2)Cc1ccccc1
InChI:   InChI=1/C14H20NO/c16-14-11-15(8-6-13(14)7-9-15)10-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/q+1/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=82.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.70096  SlogP: 2.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217338  Sterimol/B1: 3.47351  Sterimol/B2: 3.72776  Sterimol/B3: 3.95357
  Sterimol/B4: 4.2855  Sterimol/L: 12.3375 
 
 Surface and Volume Properties
  Accessible surface: 420.251  Positive charged surface: 308.2  Negative charged surface: 112.05  Volume: 227.75
  Hydrophobic surface: 359.733  Hydrophilic surface: 60.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.