MMsINC Database Search


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MMsINC code: MMs02188057

Type: Neutral
Formula: C₁₈H₁₄O₇

SMILES:

O1C2=C(c3cc(OC)c(OC)cc3OC2)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C18H14O7/c1-22-12-5-9-11(6-13(12)23-2)24-7-15-16(9)18(21)17-10(20)3-8(19)4-14(17)25-15/h3-6,19-20H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.199 kcal/mol

Physical Properties
Molecular Weight: 342.303 g/mol	logS: -4.13416	SlogP: 2.4938	Reactive groups: 1

Topological Properties
Globularity: 0.017873	Sterimol/B1: 2.39843	Sterimol/B2: 2.48868	Sterimol/B3: 3.24812
Sterimol/B4: 8.71055	Sterimol/L: 17.0246

Surface and Volume Properties
Accessible surface: 545.597	Positive charged surface: 397.324	Negative charged surface: 148.273	Volume: 291.75
Hydrophobic surface: 389.14	Hydrophilic surface: 156.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.