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NCID-ZINC01593042

 MMsINC code: MMs02247365
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C(=O)c1ccc(cc1)CCC[NH3+])CC
InChI:   InChI=1/C12H17NO2/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-8H,2-4,9,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.99759  SlogP: 1.03777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487549  Sterimol/B1: 2.29212  Sterimol/B2: 3.03671  Sterimol/B3: 3.51924
  Sterimol/B4: 5.63301  Sterimol/L: 16.1528 
 
 Surface and Volume Properties
  Accessible surface: 472.772  Positive charged surface: 354.178  Negative charged surface: 118.594  Volume: 222.125
  Hydrophobic surface: 328.664  Hydrophilic surface: 144.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02247364
NCID-ZINC01593042