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PUBCHEM-ZINC06711955

 MMsINC code: MMs03846639
Type: Ionized
Formula: C17H28NO+
SMILES:   O(C(C1CCCCC1)c1ccccc1)CC[NH+](C)C
InChI:   InChI=1/C17H27NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.54895  SlogP: 2.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269304  Sterimol/B1: 3.38813  Sterimol/B2: 4.50466  Sterimol/B3: 4.89109
  Sterimol/B4: 7.60112  Sterimol/L: 12.207 
 
 Surface and Volume Properties
  Accessible surface: 533.896  Positive charged surface: 439.863  Negative charged surface: 94.0337  Volume: 300.625
  Hydrophobic surface: 489.447  Hydrophilic surface: 44.449
 
 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:


MMs03846638
PUBCHEM-ZINC06711955