MMsINC Database Search


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MMsINC code: MMs00606741

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(cc(O)cc2)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H14O5/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4719 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.00709529	Sterimol/B1: 2.37253	Sterimol/B2: 2.42207	Sterimol/B3: 3.93814
Sterimol/B4: 6.86855	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 529.668	Positive charged surface: 351.612	Negative charged surface: 178.056	Volume: 272.875
Hydrophobic surface: 416.02	Hydrophilic surface: 113.648

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.