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PUBCHEM-ZINC03705477

 MMsINC code: MMs03051292
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1282 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: 0.150997  Sterimol/B1: 2.8072  Sterimol/B2: 4.00343  Sterimol/B3: 4.78973
  Sterimol/B4: 5.82331  Sterimol/L: 11.9628 
 
 Surface and Volume Properties
  Accessible surface: 435.556  Positive charged surface: 318.871  Negative charged surface: 116.684  Volume: 221.75
  Hydrophobic surface: 335.242  Hydrophilic surface: 100.314
 
 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:


MMs03051291
PUBCHEM-ZINC03705477