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ASINEX-ZINC02598911

 MMsINC code: MMs00275678
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)c1ccc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.55106  SlogP: 2.6211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377381  Sterimol/B1: 2.91324  Sterimol/B2: 3.11443  Sterimol/B3: 3.55803
  Sterimol/B4: 3.81311  Sterimol/L: 14.7224 
 
 Surface and Volume Properties
  Accessible surface: 435.757  Positive charged surface: 299.699  Negative charged surface: 136.058  Volume: 221.125
  Hydrophobic surface: 306.267  Hydrophilic surface: 129.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00275679
ASINEX-ZINC02598911