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CHEMBRIDGE-ZINC04867677

 MMsINC code: MMs00805986
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC(O)CNC1CCCC1)c1ccccc1C
InChI:   InChI=1/C15H23NO2/c1-12-6-2-5-9-15(12)18-11-14(17)10-16-13-7-3-4-8-13/h2,5-6,9,13-14,16-17H,3-4,7-8,10-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.11605  SlogP: 2.26692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410025  Sterimol/B1: 2.02974  Sterimol/B2: 2.77404  Sterimol/B3: 3.95095
  Sterimol/B4: 6.74906  Sterimol/L: 16.7977 
 
 Surface and Volume Properties
  Accessible surface: 534.177  Positive charged surface: 382.71  Negative charged surface: 151.466  Volume: 266.25
  Hydrophobic surface: 479.89  Hydrophilic surface: 54.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00805987
CHEMBRIDGE-ZINC04867677