MMsINC Database Search


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MMsINC code: MMs00056703

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.614 kcal/mol

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

Topological Properties
Globularity: 0.00560546	Sterimol/B1: 2.38889	Sterimol/B2: 2.39837	Sterimol/B3: 3.62026
Sterimol/B4: 6.58982	Sterimol/L: 16.702

Surface and Volume Properties
Accessible surface: 542.948	Positive charged surface: 352.008	Negative charged surface: 190.94	Volume: 278.875
Hydrophobic surface: 454.342	Hydrophilic surface: 88.606

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.