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ASINEX-ZINC00267007

 MMsINC code: MMs00103354
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1ccc(cc1)Cn1c(ccc1C)C
InChI:   InChI=1/C14H15NO2/c1-10-3-4-11(2)15(10)9-12-5-7-13(8-6-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.08619  SlogP: 3.11784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122414  Sterimol/B1: 2.15523  Sterimol/B2: 3.41669  Sterimol/B3: 3.56354
  Sterimol/B4: 7.15555  Sterimol/L: 12.6861 
 
 Surface and Volume Properties
  Accessible surface: 442.502  Positive charged surface: 256.875  Negative charged surface: 185.627  Volume: 233.125
  Hydrophobic surface: 327.629  Hydrophilic surface: 114.873
 
 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


MMs00103355
ASINEX-ZINC00267007