MMsINC Database Search


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MMsINC code: MMs02225465

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O1C(=CC(OC)=CC1=O)\C=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H18O6/c1-19-13-9-12(23-16(18)10-13)6-5-11-7-14(20-2)17(22-4)15(8-11)21-3/h5-10H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -4.05622	SlogP: 2.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0152567	Sterimol/B1: 2.72773	Sterimol/B2: 2.8773	Sterimol/B3: 5.3384
Sterimol/B4: 6.17511	Sterimol/L: 17.7919

Surface and Volume Properties
Accessible surface: 589.25	Positive charged surface: 442.134	Negative charged surface: 147.116	Volume: 296.875
Hydrophobic surface: 498.645	Hydrophilic surface: 90.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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.