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IBS-ZINC00499408

 MMsINC code: MMs01740459
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCCOc2c1cc(cc2)C(O)CN1CCCCC1
InChI:   InChI=1/C16H23NO3/c18-14(12-17-7-2-1-3-8-17)13-5-6-15-16(11-13)20-10-4-9-19-15/h5-6,11,14,18H,1-4,7-10,12H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.25931  SlogP: 2.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041916  Sterimol/B1: 2.68847  Sterimol/B2: 3.27322  Sterimol/B3: 3.70611
  Sterimol/B4: 6.08075  Sterimol/L: 16.3871 
 
 Surface and Volume Properties
  Accessible surface: 528.319  Positive charged surface: 412.19  Negative charged surface: 116.129  Volume: 280.5
  Hydrophobic surface: 467.932  Hydrophilic surface: 60.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01740460
IBS-ZINC00499408