MMsINC Database Search


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MMsINC code: MMs02091860

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C17H16O4/c1-20-13-9-7-12(17(11-13)21-2)8-10-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.535 kcal/mol

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

Topological Properties
Globularity: 0.00642303	Sterimol/B1: 1.969	Sterimol/B2: 2.37569	Sterimol/B3: 2.46251
Sterimol/B4: 8.68446	Sterimol/L: 16.01

Surface and Volume Properties
Accessible surface: 543.575	Positive charged surface: 356.2	Negative charged surface: 187.375	Volume: 276.75
Hydrophobic surface: 456.502	Hydrophilic surface: 87.073

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.