MMsINC Database Search


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MMsINC code: MMs02751801

Type: Neutral
Formula: C₂₁H₁₄O₂

SMILES:

O1c2c(cccc2)C(=O)C(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H14O2/c22-20-17-13-7-8-14-18(17)23-21(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3661 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -6.32598	SlogP: 4.8302	Reactive groups: 1

Topological Properties
Globularity: 0.0909503	Sterimol/B1: 2.41501	Sterimol/B2: 3.32445	Sterimol/B3: 3.75722
Sterimol/B4: 8.27398	Sterimol/L: 13.5169

Surface and Volume Properties
Accessible surface: 519.894	Positive charged surface: 292.812	Negative charged surface: 227.082	Volume: 294
Hydrophobic surface: 490.216	Hydrophilic surface: 29.678

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.