MMsINC Database Search


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MMsINC code: MMs03780634

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1cc(O)ccc1O)C

InChI:

InChI=1/C16H14O4/c1-10-2-5-15(19)13(8-10)16(20)6-3-11-9-12(17)4-7-14(11)18/h2-9,17-19H,1H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0903 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.35158	SlogP: 3.00792	Reactive groups: 1

Topological Properties
Globularity: 0.00719371	Sterimol/B1: 2.07721	Sterimol/B2: 2.17642	Sterimol/B3: 2.48569
Sterimol/B4: 7.3946	Sterimol/L: 14.7486

Surface and Volume Properties
Accessible surface: 508.918	Positive charged surface: 286.433	Negative charged surface: 222.485	Volume: 256
Hydrophobic surface: 342.118	Hydrophilic surface: 166.8

Pharmacophoric Properties
Hydrogen bond donors: 3	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.