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PUBCHEM-ZINC01851843

 MMsINC code: MMs02826080
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCCCCC)c1ccc(cc1)C(N)C
InChI:   InChI=1/C14H23NO/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12(2)15/h7-10,12H,3-6,11,15H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.50203  SlogP: 3.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262139  Sterimol/B1: 3.0411  Sterimol/B2: 3.1901  Sterimol/B3: 3.26325
  Sterimol/B4: 4.78886  Sterimol/L: 17.897 
 
 Surface and Volume Properties
  Accessible surface: 519.6  Positive charged surface: 378.191  Negative charged surface: 141.409  Volume: 253.75
  Hydrophobic surface: 415.887  Hydrophilic surface: 103.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02826081
PUBCHEM-ZINC01851843