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AURORAFEINCHEMIE-ZINC01758953

 MMsINC code: MMs00448954
Type: Ionized
Formula: C12H22NO2+
SMILES:   O1CC2CC(C(=CC2)C)C1C[NH2+]CCO
InChI:   InChI=1/C12H21NO2/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14/h2,10-14H,3-8H2,1H3/p+1/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -0.32359  SlogP: -0.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127795  Sterimol/B1: 1.969  Sterimol/B2: 3.20058  Sterimol/B3: 3.56321
  Sterimol/B4: 6.85692  Sterimol/L: 12.7669 
 
 Surface and Volume Properties
  Accessible surface: 443.729  Positive charged surface: 370.651  Negative charged surface: 73.0777  Volume: 226.875
  Hydrophobic surface: 351.744  Hydrophilic surface: 91.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00448953
AURORAFEINCHEMIE-ZINC01758953