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ASINEX-ZINC00094843

 MMsINC code: MMs00073918
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)CCc1[nH]c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C14H15NO2/c1-10-2-4-11(5-3-10)13-8-6-12(15-13)7-9-14(16)17/h2-6,8,15H,7,9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.76291  SlogP: 3.00729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295023  Sterimol/B1: 2.86105  Sterimol/B2: 3.0802  Sterimol/B3: 3.08138
  Sterimol/B4: 5.14214  Sterimol/L: 16.1553 
 
 Surface and Volume Properties
  Accessible surface: 478.191  Positive charged surface: 280.078  Negative charged surface: 198.113  Volume: 232.875
  Hydrophobic surface: 353.676  Hydrophilic surface: 124.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00073919
ASINEX-ZINC00094843