MMsINC Database Search


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MMsINC code: MMs03783060

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

Oc1cc(ccc1O)\C=C\C(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C17H14O5/c18-13(5-1-11-3-7-14(19)16(21)9-11)6-2-12-4-8-15(20)17(22)10-12/h1-10,19-22H/b5-1+,6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4023 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.02153	SlogP: 2.8047	Reactive groups: 1

Topological Properties
Globularity: 0.00257715	Sterimol/B1: 2.16905	Sterimol/B2: 2.39802	Sterimol/B3: 3.2508
Sterimol/B4: 5.1565	Sterimol/L: 18.1457

Surface and Volume Properties
Accessible surface: 555.619	Positive charged surface: 297.9	Negative charged surface: 257.719	Volume: 274.75
Hydrophobic surface: 326.398	Hydrophilic surface: 229.221

Pharmacophoric Properties
Hydrogen bond donors: 4	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.