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ASINEX-ZINC04512586

 MMsINC code: MMs00346915
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])c1cc2c([nH]c(C)c2C(C)C)cc1
InChI:   InChI=1/C13H15NO2/c1-7(2)12-8(3)14-11-5-4-9(13(15)16)6-10(11)12/h4-7,14H,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -3.40893  SlogP: 1.96322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113881  Sterimol/B1: 2.62104  Sterimol/B2: 3.64771  Sterimol/B3: 3.64857
  Sterimol/B4: 6.36212  Sterimol/L: 11.832 
 
 Surface and Volume Properties
  Accessible surface: 427.903  Positive charged surface: 235.702  Negative charged surface: 188.481  Volume: 218
  Hydrophobic surface: 275.193  Hydrophilic surface: 152.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00346914
ASINEX-ZINC04512586