MMsINC Database Search


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MMsINC code: MMs03482996

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C)c1cc(O)cc(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4408 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.92804	SlogP: 2.7081	Reactive groups: 1

Topological Properties
Globularity: 0.101125	Sterimol/B1: 2.29363	Sterimol/B2: 3.50245	Sterimol/B3: 4.72486
Sterimol/B4: 7.7437	Sterimol/L: 15.9931

Surface and Volume Properties
Accessible surface: 535.037	Positive charged surface: 330.652	Negative charged surface: 204.386	Volume: 266.125
Hydrophobic surface: 355.786	Hydrophilic surface: 179.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.