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CHEMBLOCK-ZINC00128000

 MMsINC code: MMs00500598
Type: Tautomer
Formula: C18H15NO3
SMILES:   O=C1C(C(=O)C)C(N(C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H15NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2-11,15-16H,1H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -3.82426  SlogP: 2.6443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180634  Sterimol/B1: 3.0484  Sterimol/B2: 4.73267  Sterimol/B3: 5.09459
  Sterimol/B4: 5.91615  Sterimol/L: 13.0049 
 
 Surface and Volume Properties
  Accessible surface: 487.099  Positive charged surface: 260.046  Negative charged surface: 227.053  Volume: 277.875
  Hydrophobic surface: 385.27  Hydrophilic surface: 101.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00500592
CHEMBLOCK-ZINC00128000