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AURORAFEINCHEMIE-ZINC02038513

 MMsINC code: MMs00449319
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13NO2/c16-14(17)13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -2.94508  SlogP: 3.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11161  Sterimol/B1: 2.87565  Sterimol/B2: 3.14751  Sterimol/B3: 4.65034
  Sterimol/B4: 5.10139  Sterimol/L: 13.9608 
 
 Surface and Volume Properties
  Accessible surface: 454.449  Positive charged surface: 241.886  Negative charged surface: 212.563  Volume: 225.875
  Hydrophobic surface: 367.033  Hydrophilic surface: 87.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00449320
AURORAFEINCHEMIE-ZINC02038513