MMsINC Database Search


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MMsINC code: MMs02306449

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O=C1C2C(CC=C(C2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H16O2/c21-19-15-8-4-5-9-16(15)20(22)18-12-14(10-11-17(18)19)13-6-2-1-3-7-13/h1-10,17-18H,11-12H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5183 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -3.85249	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0783762	Sterimol/B1: 3.4581	Sterimol/B2: 3.53749	Sterimol/B3: 3.65904
Sterimol/B4: 5.47298	Sterimol/L: 15.8605

Surface and Volume Properties
Accessible surface: 505.693	Positive charged surface: 284.778	Negative charged surface: 220.915	Volume: 283.75
Hydrophobic surface: 439.302	Hydrophilic surface: 66.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.