MMsINC Database Search


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MMsINC code: MMs00447778

Type: Neutral
Formula: C₁₆H₈O₄

SMILES:

O1c2c(C=3Oc4c(cccc4)C(=O)C=3C1=O)cccc2

InChI:

InChI=1/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8895 kcal/mol

Physical Properties
Molecular Weight: 264.236 g/mol	logS: -5.46482	SlogP: 2.592	Reactive groups: 1

Topological Properties
Globularity: 5.25835e-07	Sterimol/B1: 2.09793	Sterimol/B2: 2.10273	Sterimol/B3: 4.03568
Sterimol/B4: 5.64131	Sterimol/L: 14.2429

Surface and Volume Properties
Accessible surface: 444.047	Positive charged surface: 230.193	Negative charged surface: 213.854	Volume: 232
Hydrophobic surface: 352.62	Hydrophilic surface: 91.427

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.