MMsINC Database Search


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MMsINC code: MMs00376711

Type: Neutral
Formula: C₂₁H₁₂O₃

SMILES:

O=C1c2cc(ccc2-c2c1cccc2)C(=O)C(=O)c1ccccc1

InChI:

InChI=1/C21H12O3/c22-19(13-6-2-1-3-7-13)20(23)14-10-11-16-15-8-4-5-9-17(15)21(24)18(16)12-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.103 kcal/mol

Physical Properties
Molecular Weight: 312.324 g/mol	logS: -6.64273	SlogP: 3.9636	Reactive groups: 1

Topological Properties
Globularity: 0.0671329	Sterimol/B1: 2.58328	Sterimol/B2: 3.87802	Sterimol/B3: 4.9677
Sterimol/B4: 5.7822	Sterimol/L: 17.0859

Surface and Volume Properties
Accessible surface: 542.73	Positive charged surface: 251.491	Negative charged surface: 280.101	Volume: 295
Hydrophobic surface: 433.47	Hydrophilic surface: 109.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.