MMsINC Database Search


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MMsINC code: MMs02217982

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C(=O)C=C1C)c(O)c1c(cc(OC)c(C)c1O)c2

InChI:

InChI=1/C16H14O5/c1-7-4-10(17)14-12(21-7)6-9-5-11(20-3)8(2)15(18)13(9)16(14)19/h4-6,18-19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.789 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.15278	SlogP: 3.04692	Reactive groups: 1

Topological Properties
Globularity: 0.0137489	Sterimol/B1: 2.42622	Sterimol/B2: 2.50148	Sterimol/B3: 3.23836
Sterimol/B4: 6.09987	Sterimol/L: 14.292

Surface and Volume Properties
Accessible surface: 494.613	Positive charged surface: 325.685	Negative charged surface: 158.293	Volume: 259.625
Hydrophobic surface: 392.017	Hydrophilic surface: 102.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.