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PHARMEK-ZINC04427444

 MMsINC code: MMs02624973
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-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0293 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: 0.136803  Sterimol/B1: 2.02002  Sterimol/B2: 2.42392  Sterimol/B3: 4.30716
  Sterimol/B4: 6.49254  Sterimol/L: 12.618 
 
 Surface and Volume Properties
  Accessible surface: 445.197  Positive charged surface: 371.729  Negative charged surface: 73.4675  Volume: 224.75
  Hydrophobic surface: 349.728  Hydrophilic surface: 95.469
 
 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:


MMs02624972
PHARMEK-ZINC04427444