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PUBCHEM-ZINC01997724

 MMsINC code: MMs02840309
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)c1ccccc1)C(CN1CCCCC1C)C
InChI:   InChI=1/C16H23NO2/c1-13-8-6-7-11-17(13)12-14(2)19-16(18)15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.07307  SlogP: 3.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09971  Sterimol/B1: 3.33545  Sterimol/B2: 3.91099  Sterimol/B3: 4.71862
  Sterimol/B4: 5.88935  Sterimol/L: 14.3751 
 
 Surface and Volume Properties
  Accessible surface: 513.935  Positive charged surface: 347.734  Negative charged surface: 166.202  Volume: 278.625
  Hydrophobic surface: 447.203  Hydrophilic surface: 66.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02840310
PUBCHEM-ZINC01997724