MMsINC Database Search


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MMsINC code: MMs02599808

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H16O2/c1-14-9-11-19(21)18(13-14)20(22)12-10-16-7-4-6-15-5-2-3-8-17(15)16/h2-13,21H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.858 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -5.95336	SlogP: 4.74992	Reactive groups: 1

Topological Properties
Globularity: 0.00347628	Sterimol/B1: 2.14549	Sterimol/B2: 2.50469	Sterimol/B3: 2.73262
Sterimol/B4: 7.28148	Sterimol/L: 16.5878

Surface and Volume Properties
Accessible surface: 540.909	Positive charged surface: 278.125	Negative charged surface: 251.874	Volume: 289.875
Hydrophobic surface: 469.616	Hydrophilic surface: 71.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.