MMsINC Database Search


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MMsINC code: MMs02431387

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

O=C(\C(=C\c1ccccc1)\C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18O/c1-17(16-18-8-4-2-5-9-18)22(23)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-16H,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.098 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -6.40684	SlogP: 5.6398	Reactive groups: 1

Topological Properties
Globularity: 0.0841749	Sterimol/B1: 1.99945	Sterimol/B2: 3.70116	Sterimol/B3: 4.20567
Sterimol/B4: 8.69949	Sterimol/L: 16.6559

Surface and Volume Properties
Accessible surface: 559.051	Positive charged surface: 285.457	Negative charged surface: 263.373	Volume: 314.75
Hydrophobic surface: 532.965	Hydrophilic surface: 26.086

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.