MMsINC Database Search


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MMsINC code: MMs03085966

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(OC)cc1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C17H16O4/c1-20-14-8-10-17(21-2)15(11-14)16(19)9-5-12-3-6-13(18)7-4-12/h3-11,18H,1-2H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0414 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.70232	SlogP: 3.3055	Reactive groups: 1

Topological Properties
Globularity: 0.00631793	Sterimol/B1: 2.36654	Sterimol/B2: 2.43641	Sterimol/B3: 2.56169
Sterimol/B4: 9.35004	Sterimol/L: 15.2382

Surface and Volume Properties
Accessible surface: 545.533	Positive charged surface: 354.148	Negative charged surface: 191.385	Volume: 276.75
Hydrophobic surface: 449.758	Hydrophilic surface: 95.775

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.