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ASINEX-ZINC04384343

 MMsINC code: MMs00329012
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)CCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C13H15NO2/c1-2-14-9-10(7-8-13(15)16)11-5-3-4-6-12(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -1.80879  SlogP: 2.94477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686094  Sterimol/B1: 2.18649  Sterimol/B2: 2.41512  Sterimol/B3: 3.463
  Sterimol/B4: 7.59999  Sterimol/L: 13.4541 
 
 Surface and Volume Properties
  Accessible surface: 440.73  Positive charged surface: 281.622  Negative charged surface: 155.383  Volume: 220.125
  Hydrophobic surface: 309.559  Hydrophilic surface: 131.171
 
 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


MMs00329013
ASINEX-ZINC04384343