MMsINC Database Search


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MMsINC code: MMs00447888

Type: Neutral
Formula: C₂₀H₁₂O₃

SMILES:

O(C(=O)c1ccccc1)C1=CC(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H12O3/c21-17-12-18(23-20(22)14-6-2-1-3-7-14)16-11-5-9-13-8-4-10-15(17)19(13)16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8451 kcal/mol

Physical Properties
Molecular Weight: 300.313 g/mol	logS: -6.34598	SlogP: 4.234	Reactive groups: 1

Topological Properties
Globularity: 0.0557997	Sterimol/B1: 3.57578	Sterimol/B2: 3.86784	Sterimol/B3: 5.01123
Sterimol/B4: 5.45671	Sterimol/L: 16.3641

Surface and Volume Properties
Accessible surface: 523.96	Positive charged surface: 257.596	Negative charged surface: 255.247	Volume: 284.5
Hydrophobic surface: 456.259	Hydrophilic surface: 67.701

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.