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IBS-ZINC04870608

 MMsINC code: MMs01903413
Type: Tautomer
Formula: C25H19NO4
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(C1=O)c1ccc(cc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C25H19NO4/c1-16(27)17-12-14-20(15-13-17)26-22(18-8-4-2-5-9-18)21(24(29)25(26)30)23(28)19-10-6-3-7-11-19/h2-15,22,29H,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.43 g/mol  logS: -5.99873  SlogP: 4.7676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224416  Sterimol/B1: 3.03557  Sterimol/B2: 5.21691  Sterimol/B3: 5.72841
  Sterimol/B4: 6.83807  Sterimol/L: 16.8512 
 
 Surface and Volume Properties
  Accessible surface: 642.425  Positive charged surface: 335.93  Negative charged surface: 306.495  Volume: 378.5
  Hydrophobic surface: 499.335  Hydrophilic surface: 143.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01903412
IBS-ZINC04870608