MMsINC Database Search


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MMsINC code: MMs02509326

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C/c1ccccc1

InChI:

InChI=1/C20H16O2/c1-14-16(13-7-10-15-8-3-2-4-9-15)20(22)18-12-6-5-11-17(18)19(14)21/h2-12H,13H2,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3038 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -5.45844	SlogP: 4.4856	Reactive groups: 1

Topological Properties
Globularity: 0.0902763	Sterimol/B1: 2.10955	Sterimol/B2: 3.65482	Sterimol/B3: 4.5003
Sterimol/B4: 8.43311	Sterimol/L: 14.5389

Surface and Volume Properties
Accessible surface: 516.129	Positive charged surface: 285.182	Negative charged surface: 230.947	Volume: 288.5
Hydrophobic surface: 450.892	Hydrophilic surface: 65.237

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.