MMsINC Database Search


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MMsINC code: MMs03476488

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C22H16O3/c1-24-17-10-6-15(7-11-17)8-12-18-14-21(23)20-13-9-16-4-2-3-5-19(16)22(20)25-18/h2-14H,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.789 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -6.98257	SlogP: 5.0208	Reactive groups: 1

Topological Properties
Globularity: 0.309451	Sterimol/B1: 2.23879	Sterimol/B2: 2.35873	Sterimol/B3: 6.18683
Sterimol/B4: 9.71787	Sterimol/L: 12.3588

Surface and Volume Properties
Accessible surface: 519.039	Positive charged surface: 310.944	Negative charged surface: 202.883	Volume: 317.25
Hydrophobic surface: 468.488	Hydrophilic surface: 50.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.