MMsINC Database Search


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MMsINC code: MMs00699080

Type: Neutral
Formula: C₂₀H₁₂O₅

SMILES:

o1cc(c2c1-c1c(cccc1)C(=O)C2=O)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H12O5/c1-24-12-8-6-11(7-9-12)17(21)15-10-25-20-14-5-3-2-4-13(14)18(22)19(23)16(15)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.235 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -6.26056	SlogP: 3.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0160505	Sterimol/B1: 2.74354	Sterimol/B2: 2.77957	Sterimol/B3: 3.1126
Sterimol/B4: 6.34855	Sterimol/L: 18.1039

Surface and Volume Properties
Accessible surface: 545.597	Positive charged surface: 289.98	Negative charged surface: 255.617	Volume: 297.25
Hydrophobic surface: 419.841	Hydrophilic surface: 125.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.