MMsINC Database Search


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MMsINC code: MMs02500247

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H16O2/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15,22H/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.124 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.37905	SlogP: 4.8157	Reactive groups: 1

Topological Properties
Globularity: 0.0971754	Sterimol/B1: 2.5639	Sterimol/B2: 3.43606	Sterimol/B3: 3.46384
Sterimol/B4: 7.90744	Sterimol/L: 15.2739

Surface and Volume Properties
Accessible surface: 525.581	Positive charged surface: 302.635	Negative charged surface: 222.946	Volume: 302
Hydrophobic surface: 439.473	Hydrophilic surface: 86.108

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.