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ASINEX-ZINC04992687

 MMsINC code: MMs00424846
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])CC(CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.87846  SlogP: 1.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293814  Sterimol/B1: 2.19079  Sterimol/B2: 2.43016  Sterimol/B3: 5.15519
  Sterimol/B4: 6.84336  Sterimol/L: 11.4156 
 
 Surface and Volume Properties
  Accessible surface: 427.271  Positive charged surface: 244.397  Negative charged surface: 181.476  Volume: 217.5
  Hydrophobic surface: 288.083  Hydrophilic surface: 139.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00424845
ASINEX-ZINC04992687