MMsINC Database Search


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MMsINC code: MMs00469910

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

OC=1c2c3C(C(=O)C=1Cc1ccccc1)C(=O)CCc3ccc2

InChI:

InChI=1/C20H16O3/c21-16-10-9-13-7-4-8-14-17(13)18(16)20(23)15(19(14)22)11-12-5-2-1-3-6-12/h1-8,18,22H,9-11H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7431 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -4.16422	SlogP: 3.37994	Reactive groups: 1

Topological Properties
Globularity: 0.10327	Sterimol/B1: 2.25359	Sterimol/B2: 4.36677	Sterimol/B3: 5.13572
Sterimol/B4: 5.29696	Sterimol/L: 13.7915

Surface and Volume Properties
Accessible surface: 508.529	Positive charged surface: 296.641	Negative charged surface: 211.888	Volume: 288.875
Hydrophobic surface: 432.52	Hydrophilic surface: 76.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.