MMsINC Database Search


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MMsINC code: MMs00594257

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2cc(CC)c(O)cc12

InChI:

InChI=1/C17H14O4/c1-2-11-8-13-15(9-14(11)18)20-10-16(17(13)19)21-12-6-4-3-5-7-12/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2719 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.61427	SlogP: 3.45007	Reactive groups: 1

Topological Properties
Globularity: 0.0554799	Sterimol/B1: 2.95025	Sterimol/B2: 3.33026	Sterimol/B3: 4.54619
Sterimol/B4: 5.15979	Sterimol/L: 16.5539

Surface and Volume Properties
Accessible surface: 506.786	Positive charged surface: 290.01	Negative charged surface: 216.776	Volume: 264.625
Hydrophobic surface: 402.395	Hydrophilic surface: 104.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.