MMsINC Database Search


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MMsINC code: MMs03546903

Type: Neutral
Formula: C₁₅H₈O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1OC=COc1c2

InChI:

InChI=1/C15H8O4/c16-15-10-4-2-1-3-9(10)11-7-13-14(8-12(11)19-15)18-6-5-17-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4503 kcal/mol

Physical Properties
Molecular Weight: 252.225 g/mol	logS: -5.6209	SlogP: 3.1286	Reactive groups: 0

Topological Properties
Globularity: 0.00446602	Sterimol/B1: 2.16386	Sterimol/B2: 2.4945	Sterimol/B3: 2.50871
Sterimol/B4: 6.61549	Sterimol/L: 14.145

Surface and Volume Properties
Accessible surface: 432.015	Positive charged surface: 197.792	Negative charged surface: 223.531	Volume: 221.25
Hydrophobic surface: 371.12	Hydrophilic surface: 60.895

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.