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ASINEX-ZINC00139720

 MMsINC code: MMs00081518
Type: Neutral
Formula: C16H25NO
SMILES:   OC(CCN1CCCCC1)(CC)c1ccccc1
InChI:   InChI=1/C16H25NO/c1-2-16(18,15-9-5-3-6-10-15)11-14-17-12-7-4-8-13-17/h3,5-6,9-10,18H,2,4,7-8,11-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.53869  SlogP: 3.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878758  Sterimol/B1: 2.36334  Sterimol/B2: 3.01319  Sterimol/B3: 3.94847
  Sterimol/B4: 6.89869  Sterimol/L: 14.5638 
 
 Surface and Volume Properties
  Accessible surface: 502.421  Positive charged surface: 370.504  Negative charged surface: 131.917  Volume: 271.875
  Hydrophobic surface: 451.398  Hydrophilic surface: 51.023
 
 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


MMs00081519
ASINEX-ZINC00139720