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ASINEX-ZINC05023391

 MMsINC code: MMs00438376
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC(O)CN1CCCCC1)c1ccccc1C
InChI:   InChI=1/C15H23NO2/c1-13-7-3-4-8-15(13)18-12-14(17)11-16-9-5-2-6-10-16/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.04523  SlogP: 2.22062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453691  Sterimol/B1: 2.01997  Sterimol/B2: 3.34864  Sterimol/B3: 3.57455
  Sterimol/B4: 6.65712  Sterimol/L: 16.2435 
 
 Surface and Volume Properties
  Accessible surface: 520.826  Positive charged surface: 383.346  Negative charged surface: 137.48  Volume: 266
  Hydrophobic surface: 479.662  Hydrophilic surface: 41.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00438377
ASINEX-ZINC05023391