MMsINC Database Search


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MMsINC code: MMs01703882

Type: Tautomer
Formula: C₂₂H₁₆O₃

SMILES:

OC(=O)c1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C22H16O3/c23-21(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)22(24)25/h1-15H,(H,24,25)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.338 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.7104	SlogP: 4.8083	Reactive groups: 1

Topological Properties
Globularity: 0.0825264	Sterimol/B1: 2.55917	Sterimol/B2: 3.43205	Sterimol/B3: 3.58908
Sterimol/B4: 7.78074	Sterimol/L: 16.158

Surface and Volume Properties
Accessible surface: 553.295	Positive charged surface: 308.432	Negative charged surface: 244.863	Volume: 320.625
Hydrophobic surface: 424.175	Hydrophilic surface: 129.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01703881
ENAMINE-ZINC06846073