MMsINC Database Search


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MMsINC code: MMs03227923

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.302 kcal/mol

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

Topological Properties
Globularity: 0.00636788	Sterimol/B1: 1.969	Sterimol/B2: 2.37566	Sterimol/B3: 2.46279
Sterimol/B4: 8.69642	Sterimol/L: 16.0134

Surface and Volume Properties
Accessible surface: 544.784	Positive charged surface: 357.735	Negative charged surface: 187.049	Volume: 277.75
Hydrophobic surface: 455.359	Hydrophilic surface: 89.425

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.