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ASINEX-ZINC02064140

 MMsINC code: MMs00262320
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)c1c2c(nc(CCCC)c1C)cccc2
InChI:   InChI=1/C15H17NO2/c1-3-4-8-12-10(2)14(15(17)18)11-7-5-6-9-13(11)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.64889  SlogP: 3.58399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768708  Sterimol/B1: 2.11666  Sterimol/B2: 4.28584  Sterimol/B3: 4.37039
  Sterimol/B4: 5.68249  Sterimol/L: 14.376 
 
 Surface and Volume Properties
  Accessible surface: 479.68  Positive charged surface: 290.918  Negative charged surface: 183.584  Volume: 246.375
  Hydrophobic surface: 361.075  Hydrophilic surface: 118.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00262321
ASINEX-ZINC02064140