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PUBCHEM-ZINC05847950

 MMsINC code: MMs03414895
Type: Ionized
Formula: C18H30NO+
SMILES:   O(CC[NH+](CC)CC)C1CCCCC1c1ccccc1
InChI:   InChI=1/C18H29NO/c1-3-19(4-2)14-15-20-18-13-9-8-12-17(18)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -3.2344  SlogP: 2.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288556  Sterimol/B1: 2.21252  Sterimol/B2: 3.11085  Sterimol/B3: 6.29247
  Sterimol/B4: 7.00813  Sterimol/L: 13.5374 
 
 Surface and Volume Properties
  Accessible surface: 532.067  Positive charged surface: 399.558  Negative charged surface: 132.509  Volume: 318.5
  Hydrophobic surface: 475.41  Hydrophilic surface: 56.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03414894
PUBCHEM-ZINC05847950