MMsINC Database Search


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MMsINC code: MMs00072481

Type: Neutral
Formula: C₂₀H₁₂O₄

SMILES:

O1c2cc(OC(=O)c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C20H12O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)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)=112.381 kcal/mol

Physical Properties
Molecular Weight: 316.312 g/mol	logS: -6.80562	SlogP: 4.1054	Reactive groups: 0

Topological Properties
Globularity: 0.0403586	Sterimol/B1: 3.55609	Sterimol/B2: 3.72329	Sterimol/B3: 3.9899
Sterimol/B4: 4.75031	Sterimol/L: 18.3863

Surface and Volume Properties
Accessible surface: 541.375	Positive charged surface: 266.349	Negative charged surface: 265.028	Volume: 290.125
Hydrophobic surface: 450.067	Hydrophilic surface: 91.308

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.