MMsINC Database Search


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MMsINC code: MMs02450860

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O=C(\C(=C\c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16O/c22-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16H/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.755 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -5.741	SlogP: 5.1101	Reactive groups: 1

Topological Properties
Globularity: 0.10291	Sterimol/B1: 3.05361	Sterimol/B2: 3.88005	Sterimol/B3: 5.0328
Sterimol/B4: 5.46145	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 514.125	Positive charged surface: 286.639	Negative charged surface: 227.486	Volume: 294.25
Hydrophobic surface: 480.743	Hydrophilic surface: 33.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.