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ASINEX-ZINC00210629

 MMsINC code: MMs00093143
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)c1ccccc1C)CCN1CCCCC1
InChI:   InChI=1/C15H21NO2/c1-13-7-3-4-8-14(13)15(17)18-12-11-16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.89257  SlogP: 2.63772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110044  Sterimol/B1: 2.35208  Sterimol/B2: 3.28454  Sterimol/B3: 4.68
  Sterimol/B4: 6.48283  Sterimol/L: 14.1521 
 
 Surface and Volume Properties
  Accessible surface: 510.128  Positive charged surface: 376.071  Negative charged surface: 134.057  Volume: 261.625
  Hydrophobic surface: 487.04  Hydrophilic surface: 23.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00093144
ASINEX-ZINC00210629