MMsINC Database Search


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MMsINC code: MMs00836857

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)/C(/O)=C\C(=O)c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-21-16-8-7-11(9-17(16)22-2)14(19)10-15(20)12-5-3-4-6-13(12)18/h3-10,18-19H,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.411 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.1912	Reactive groups: 1

Topological Properties
Globularity: 0.0065541	Sterimol/B1: 1.969	Sterimol/B2: 2.39939	Sterimol/B3: 2.49713
Sterimol/B4: 7.56536	Sterimol/L: 15.9975

Surface and Volume Properties
Accessible surface: 541.452	Positive charged surface: 362.755	Negative charged surface: 178.697	Volume: 281.5
Hydrophobic surface: 430.073	Hydrophilic surface: 111.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00836858 CHEMDIV-ZINC00187315	MMs00836859 CHEMDIV-ZINC00187315	MMs00836860 CHEMDIV-ZINC00187315
MMs00836861 CHEMDIV-ZINC00187315