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NCID-ZINC01672745

 MMsINC code: MMs02308815
Type: Ionized
Formula: C16H28NO+
SMILES:   OC(Cc1ccccc1)C[NH2+]C(CCCCC)C
InChI:   InChI=1/C16H27NO/c1-3-4-6-9-14(2)17-13-16(18)12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16-18H,3-4,6,9,12-13H2,1-2H3/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.406 g/mol  logS: -3.36177  SlogP: 2.12217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054501  Sterimol/B1: 2.53806  Sterimol/B2: 3.27712  Sterimol/B3: 3.69762
  Sterimol/B4: 8.38224  Sterimol/L: 16.4135 
 
 Surface and Volume Properties
  Accessible surface: 571.23  Positive charged surface: 421.381  Negative charged surface: 149.849  Volume: 290.125
  Hydrophobic surface: 490.906  Hydrophilic surface: 80.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02308814
NCID-ZINC01672745