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CHEMBRIDGE-ZINC04951517

 MMsINC code: MMs00813857
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H27NO2/c1-13-4-6-18(7-5-13)11-16(19)12-20-17-9-14(2)8-15(3)10-17/h8-10,13,16,19H,4-7,11-12H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.32343  SlogP: 1.35794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033269  Sterimol/B1: 2.18129  Sterimol/B2: 3.29604  Sterimol/B3: 3.57606
  Sterimol/B4: 7.31056  Sterimol/L: 17.8274 
 
 Surface and Volume Properties
  Accessible surface: 584.789  Positive charged surface: 447.953  Negative charged surface: 136.837  Volume: 307.375
  Hydrophobic surface: 513.916  Hydrophilic surface: 70.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00813856
CHEMBRIDGE-ZINC04951517