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CHEMBRIDGE-ZINC04985953

 MMsINC code: MMs00819776
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(C(=O)c1ccc(cc1)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C15H21NO2/c1-12-4-3-9-16(10-12)11-13-5-7-14(8-6-13)15(17)18-2/h5-8,12H,3-4,9-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.56959  SlogP: 1.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718479  Sterimol/B1: 3.00135  Sterimol/B2: 3.00696  Sterimol/B3: 4.09727
  Sterimol/B4: 5.11386  Sterimol/L: 16.4782 
 
 Surface and Volume Properties
  Accessible surface: 510.263  Positive charged surface: 395.594  Negative charged surface: 114.669  Volume: 264.875
  Hydrophobic surface: 435.633  Hydrophilic surface: 74.63
 
 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:


MMs00819775
CHEMBRIDGE-ZINC04985953