MMsINC Database Search


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MMsINC code: MMs00102887

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(/O)\c1cc(ccc1O)C

InChI:

InChI=1/C17H16O4/c1-11-3-8-15(18)14(9-11)17(20)10-16(19)12-4-6-13(21-2)7-5-12/h3-10,18,20H,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8349 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.79994	SlogP: 3.49102	Reactive groups: 1

Topological Properties
Globularity: 0.0135006	Sterimol/B1: 1.98808	Sterimol/B2: 2.54477	Sterimol/B3: 3.12457
Sterimol/B4: 7.70432	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 527.623	Positive charged surface: 328.344	Negative charged surface: 199.279	Volume: 272.25
Hydrophobic surface: 423.225	Hydrophilic surface: 104.398

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

MMs00102888 ASINEX-ZINC00265587	MMs00102889 ASINEX-ZINC00265587	MMs00102890 ASINEX-ZINC00265587
MMs00102891 ASINEX-ZINC00265587