MMsINC Database Search


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MMsINC code: MMs02172357

Type: Neutral
Formula: C₂₈H₂₀O₂

SMILES:

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

InChI:

InChI=1/C28H20O2/c29-27(24-18-16-22(17-19-24)21-10-4-1-5-11-21)20-26(23-12-6-2-7-13-23)28(30)25-14-8-3-9-15-25/h1-20H/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.467 kcal/mol

Physical Properties
Molecular Weight: 388.466 g/mol	logS: -8.49873	SlogP: 6.5028	Reactive groups: 1

Topological Properties
Globularity: 0.0227615	Sterimol/B1: 3.29084	Sterimol/B2: 3.83329	Sterimol/B3: 4.411
Sterimol/B4: 6.2457	Sterimol/L: 20.8637

Surface and Volume Properties
Accessible surface: 662.925	Positive charged surface: 335.637	Negative charged surface: 316.235	Volume: 393.375
Hydrophobic surface: 615.388	Hydrophilic surface: 47.537

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.