MMsINC Database Search


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MMsINC code: MMs02374896

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

OC1(c2c(C(=O)c3c1cccc3O)c(O)ccc2)CC=C

InChI:

InChI=1/C17H14O4/c1-2-9-17(21)10-5-3-7-12(18)14(10)16(20)15-11(17)6-4-8-13(15)19/h2-8,18-19,21H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.6 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.31881	SlogP: 2.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0983797	Sterimol/B1: 2.35579	Sterimol/B2: 2.46092	Sterimol/B3: 4.12772
Sterimol/B4: 8.85286	Sterimol/L: 12.1234

Surface and Volume Properties
Accessible surface: 474.036	Positive charged surface: 268.554	Negative charged surface: 205.482	Volume: 263
Hydrophobic surface: 297.947	Hydrophilic surface: 176.089

Pharmacophoric Properties
Hydrogen bond donors: 3	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.