MMsINC Database Search


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MMsINC code: MMs02346260

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)c(OC)cc1)c(O)cc(c2)C

InChI:

InChI=1/C18H16O5/c1-10-6-12(19)18-13(20)9-15(23-17(18)7-10)11-4-5-14(21-2)16(8-11)22-3/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.918 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.76122	SlogP: 3.33402	Reactive groups: 1

Topological Properties
Globularity: 0.00871604	Sterimol/B1: 2.43572	Sterimol/B2: 2.50737	Sterimol/B3: 3.87604
Sterimol/B4: 7.35194	Sterimol/L: 16.7103

Surface and Volume Properties
Accessible surface: 555.478	Positive charged surface: 381.78	Negative charged surface: 173.698	Volume: 291.5
Hydrophobic surface: 456.44	Hydrophilic surface: 99.038

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.