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ASINEX-ZINC00210643

 MMsINC code: MMs00093155
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)c1cc(ccc1)C)CCN1CCCCC1
InChI:   InChI=1/C15H21NO2/c1-13-6-5-7-14(12-13)15(17)18-11-10-16-8-3-2-4-9-16/h5-7,12H,2-4,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0243 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: 0.0914633  Sterimol/B1: 3.43386  Sterimol/B2: 4.30877  Sterimol/B3: 4.36871
  Sterimol/B4: 4.48959  Sterimol/L: 15.1483 
 
 Surface and Volume Properties
  Accessible surface: 515.452  Positive charged surface: 371.602  Negative charged surface: 143.85  Volume: 259.5
  Hydrophobic surface: 481.292  Hydrophilic surface: 34.16
 
 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


MMs00093156
ASINEX-ZINC00210643