MMsINC Database Search


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MMsINC code: MMs00015371

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

Oc1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.935 kcal/mol

Physical Properties
Molecular Weight: 240.214 g/mol	logS: -3.1611	SlogP: 1.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0264642	Sterimol/B1: 2.25886	Sterimol/B2: 2.93248	Sterimol/B3: 3.64699
Sterimol/B4: 5.21366	Sterimol/L: 12.0501

Surface and Volume Properties
Accessible surface: 411.843	Positive charged surface: 227.504	Negative charged surface: 184.339	Volume: 208.625
Hydrophobic surface: 264.369	Hydrophilic surface: 147.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.