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PUBCHEM-ZINC05963287

 MMsINC code: MMs03463660
Type: Ionized
Formula: C12H18NO2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2C(C)C
InChI:   InChI=1/C12H17NO2/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12/h5-7,12-15H,3-4H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.29171  SlogP: 1.00987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138522  Sterimol/B1: 2.74184  Sterimol/B2: 3.53274  Sterimol/B3: 3.94263
  Sterimol/B4: 5.87439  Sterimol/L: 11.7855 
 
 Surface and Volume Properties
  Accessible surface: 415.777  Positive charged surface: 305.341  Negative charged surface: 110.437  Volume: 214.625
  Hydrophobic surface: 267.604  Hydrophilic surface: 148.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03463659
PUBCHEM-ZINC05963287