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ASINEX-ZINC00193245

 MMsINC code: MMs00089256
Type: Neutral
Formula: C21H17NO4
SMILES:   O=C1N(CC)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)=O
InChI:   InChI=1/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/t15-,16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -3.5565  SlogP: 2.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373981  Sterimol/B1: 3.55244  Sterimol/B2: 4.52866  Sterimol/B3: 5.2452
  Sterimol/B4: 6.34855  Sterimol/L: 13.8864 
 
 Surface and Volume Properties
  Accessible surface: 538.098  Positive charged surface: 311.923  Negative charged surface: 226.175  Volume: 312.5
  Hydrophobic surface: 394.069  Hydrophilic surface: 144.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00089257
ASINEX-ZINC00193245