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NCID-ZINC01667189

 MMsINC code: MMs02303369
Type: Neutral
Formula: C16H25NO2
SMILES:   O1CCN(CC1)C(C(O)c1ccccc1)CCCC
InChI:   InChI=1/C16H25NO2/c1-2-3-9-15(17-10-12-19-13-11-17)16(18)14-7-5-4-6-8-14/h4-8,15-16,18H,2-3,9-13H2,1H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.90469  SlogP: 2.7065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212306  Sterimol/B1: 2.44789  Sterimol/B2: 2.9058  Sterimol/B3: 4.54009
  Sterimol/B4: 9.07317  Sterimol/L: 12.9745 
 
 Surface and Volume Properties
  Accessible surface: 514.031  Positive charged surface: 380.393  Negative charged surface: 133.638  Volume: 281.375
  Hydrophobic surface: 451.399  Hydrophilic surface: 62.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02303370
NCID-ZINC01667189