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PUBCHEM-ZINC03705476

 MMsINC code: MMs03051290
Type: Ionized
Formula: C12H20NO+
SMILES:   O(CC)c1c(cc(cc1C)C)C([NH3+])C
InChI:   InChI=1/C12H19NO/c1-5-14-12-9(3)6-8(2)7-11(12)10(4)13/h6-7,10H,5,13H2,1-4H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.3646  SlogP: 2.10054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150778  Sterimol/B1: 2.84882  Sterimol/B2: 4.00406  Sterimol/B3: 4.7553
  Sterimol/B4: 5.86261  Sterimol/L: 11.8957 
 
 Surface and Volume Properties
  Accessible surface: 437.835  Positive charged surface: 320.506  Negative charged surface: 117.329  Volume: 222
  Hydrophobic surface: 334.823  Hydrophilic surface: 103.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03051289
PUBCHEM-ZINC03705476