MMsINC Database Search


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MMsINC code: MMs01744215

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C)c2

InChI:

InChI=1/C17H12O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9707 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.54006	SlogP: 2.9337	Reactive groups: 1

Topological Properties
Globularity: 0.0136574	Sterimol/B1: 2.77757	Sterimol/B2: 2.83909	Sterimol/B3: 2.94615
Sterimol/B4: 7.41962	Sterimol/L: 16.1849

Surface and Volume Properties
Accessible surface: 522.765	Positive charged surface: 287.008	Negative charged surface: 235.756	Volume: 267.75
Hydrophobic surface: 398.122	Hydrophilic surface: 124.643

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.