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NCID-ZINC01613223

 MMsINC code: MMs02263395
Type: Ionized
Formula: C14H20NO+
SMILES:   OC1(CCCCC1[NH3+])C(=C)c1ccccc1
InChI:   InChI=1/C14H19NO/c1-11(12-7-3-2-4-8-12)14(16)10-6-5-9-13(14)15/h2-4,7-8,13,16H,1,5-6,9-10,15H2/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -2.28461  SlogP: 1.6154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296473  Sterimol/B1: 2.2308  Sterimol/B2: 3.27644  Sterimol/B3: 4.34151
  Sterimol/B4: 6.3403  Sterimol/L: 11.9333 
 
 Surface and Volume Properties
  Accessible surface: 434.996  Positive charged surface: 307.22  Negative charged surface: 127.776  Volume: 237.75
  Hydrophobic surface: 345.977  Hydrophilic surface: 89.019
 
 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:


MMs02263394
NCID-ZINC01613223