MMsINC Database Search


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MMsINC code: MMs02187958

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(c2ccc(OC)cc2OC)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6889 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.99809	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0618277	Sterimol/B1: 2.6791	Sterimol/B2: 3.09214	Sterimol/B3: 4.02341
Sterimol/B4: 6.76599	Sterimol/L: 16.9926

Surface and Volume Properties
Accessible surface: 528.874	Positive charged surface: 353.33	Negative charged surface: 175.544	Volume: 273.125
Hydrophobic surface: 435.673	Hydrophilic surface: 93.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.