MMsINC Database Search


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MMsINC code: MMs01462366

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

o1c2c(cc(OC(=O)c3ccc(OCC)cc3)cc2)c2c1cccc2

InChI:

InChI=1/C21H16O4/c1-2-23-15-9-7-14(8-10-15)21(22)24-16-11-12-20-18(13-16)17-5-3-4-6-19(17)25-20/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9138 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -7.16854	SlogP: 5.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0310437	Sterimol/B1: 2.66049	Sterimol/B2: 3.87016	Sterimol/B3: 4.25179
Sterimol/B4: 6.16639	Sterimol/L: 20.0436

Surface and Volume Properties
Accessible surface: 610.882	Positive charged surface: 350.61	Negative charged surface: 248.794	Volume: 316.625
Hydrophobic surface: 537.28	Hydrophilic surface: 73.602

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.