MMsINC Database Search


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MMsINC code: MMs00594305

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C17H14O4/c1-10-16(11-3-6-13(20-2)7-4-11)17(19)14-8-5-12(18)9-15(14)21-10/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.737 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.25387	SlogP: 3.4071	Reactive groups: 1

Topological Properties
Globularity: 0.0499105	Sterimol/B1: 2.23837	Sterimol/B2: 2.93808	Sterimol/B3: 3.73655
Sterimol/B4: 6.67098	Sterimol/L: 17.0039

Surface and Volume Properties
Accessible surface: 507.321	Positive charged surface: 316.889	Negative charged surface: 190.432	Volume: 264.375
Hydrophobic surface: 414.492	Hydrophilic surface: 92.829

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.