MMsINC Database Search


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MMsINC code: MMs03940583

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(ccc(O)c2C(=O)\C=C\c2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C19H14O4/c1-12-11-17(22)23-19-14(12)8-10-16(21)18(19)15(20)9-7-13-5-3-2-4-6-13/h2-11,21H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8179 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.31808	SlogP: 3.6106	Reactive groups: 1

Topological Properties
Globularity: 0.0905047	Sterimol/B1: 3.6234	Sterimol/B2: 3.79782	Sterimol/B3: 4.7024
Sterimol/B4: 6.48929	Sterimol/L: 16.0148

Surface and Volume Properties
Accessible surface: 550.917	Positive charged surface: 283.187	Negative charged surface: 267.73	Volume: 290.625
Hydrophobic surface: 418.822	Hydrophilic surface: 132.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.