MMsINC Database Search


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MMsINC code: MMs00786410

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

o1c2c(cc(OCC(=O)c3ccccc3)cc2)c2c1cccc2

InChI:

InChI=1/C20H14O3/c21-18(14-6-2-1-3-7-14)13-22-15-10-11-20-17(12-15)16-8-4-5-9-19(16)23-20/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.155 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.82652	SlogP: 4.8477	Reactive groups: 0

Topological Properties
Globularity: 0.00183189	Sterimol/B1: 2.37228	Sterimol/B2: 2.37781	Sterimol/B3: 4.2394
Sterimol/B4: 4.39026	Sterimol/L: 19.1817

Surface and Volume Properties
Accessible surface: 556.429	Positive charged surface: 289.945	Negative charged surface: 254.606	Volume: 291.875
Hydrophobic surface: 500.279	Hydrophilic surface: 56.15

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.